@cosmol-studio/cosmolkit-core-analysis 0.5.0 → 0.5.1-rc.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +1 -1
- package/package.json +3 -3
- package/snippets/wasm-wasm-9d018322b8677757/inline0.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline11.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline14.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline15.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline16.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline17.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline18.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline19.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline2.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline20.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline21.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline22.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline23.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline24.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline25.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline27.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline28.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline29.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline30.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline31.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline32.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline33.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline34.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline35.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline36.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline37.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline38.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline39.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline4.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline40.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline42.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline43.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline45.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline46.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline49.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline5.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline50.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline53.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline55.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline56.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline57.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline58.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline60.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline63.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline65.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline67.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline69.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline70.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline74.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline77.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline8.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline80.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline82.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline83.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline85.js +1 -0
- package/snippets/wasm-wasm-9d018322b8677757/inline9.js +1 -0
- package/wasm_wasm.d.ts +2316 -464
- package/wasm_wasm.js +17664 -9355
- package/wasm_wasm_bg.wasm +0 -0
- package/wasm_wasm_bg.wasm.d.ts +800 -129
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline0.js → wasm-wasm-9d018322b8677757/inline1.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline4.js → wasm-wasm-9d018322b8677757/inline10.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline5.js → wasm-wasm-9d018322b8677757/inline12.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline6.js → wasm-wasm-9d018322b8677757/inline13.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline7.js → wasm-wasm-9d018322b8677757/inline26.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline1.js → wasm-wasm-9d018322b8677757/inline3.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline8.js → wasm-wasm-9d018322b8677757/inline41.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline9.js → wasm-wasm-9d018322b8677757/inline44.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline10.js → wasm-wasm-9d018322b8677757/inline47.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline11.js → wasm-wasm-9d018322b8677757/inline48.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline12.js → wasm-wasm-9d018322b8677757/inline51.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline13.js → wasm-wasm-9d018322b8677757/inline52.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline14.js → wasm-wasm-9d018322b8677757/inline54.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline15.js → wasm-wasm-9d018322b8677757/inline59.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline2.js → wasm-wasm-9d018322b8677757/inline6.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline16.js → wasm-wasm-9d018322b8677757/inline61.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline17.js → wasm-wasm-9d018322b8677757/inline62.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline18.js → wasm-wasm-9d018322b8677757/inline64.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline19.js → wasm-wasm-9d018322b8677757/inline66.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline20.js → wasm-wasm-9d018322b8677757/inline68.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline3.js → wasm-wasm-9d018322b8677757/inline7.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline21.js → wasm-wasm-9d018322b8677757/inline71.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline23.js → wasm-wasm-9d018322b8677757/inline72.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline24.js → wasm-wasm-9d018322b8677757/inline73.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline22.js → wasm-wasm-9d018322b8677757/inline75.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline25.js → wasm-wasm-9d018322b8677757/inline76.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline26.js → wasm-wasm-9d018322b8677757/inline78.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline27.js → wasm-wasm-9d018322b8677757/inline79.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline28.js → wasm-wasm-9d018322b8677757/inline81.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline29.js → wasm-wasm-9d018322b8677757/inline84.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline30.js → wasm-wasm-9d018322b8677757/inline86.js} +0 -0
package/wasm_wasm.d.ts
CHANGED
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@@ -1,5 +1,54 @@
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/* tslint:disable */
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/* eslint-disable */
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export interface AddHsParamsOptions {
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explicitOnly?: boolean;
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addCoords?: boolean;
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addResidueInfo?: boolean;
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skipQueries?: boolean;
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onlyOnAtoms?: number[] | Uint32Array | null;
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}
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export interface AromaticityParamsOptions {
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model?: AromaticityModel | null;
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}
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export interface AtomPairAtomInvariantsGeneratorOptions {
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includeChirality?: boolean;
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topologicalTorsionCorrection?: boolean;
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}
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export interface AtomPairFingerprintParamsOptions {
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generator?: AtomPairParams | null;
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fromAtoms?: number[] | Uint32Array | null;
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ignoreAtoms?: number[] | Uint32Array | null;
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customAtomInvariants?: number[] | Uint32Array | null;
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customBondInvariants?: number[] | Uint32Array | null;
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conformerId?: number;
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atomInvariantsGenerator?: AtomPairAtomInvariantsGenerator | null;
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useLegacyStereoPerception?: boolean;
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}
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export interface AtomPairParamsOptions {
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minDistance?: number;
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maxDistance?: number;
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includeChirality?: boolean;
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use2d?: boolean;
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countSimulation?: boolean;
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fpSize?: number;
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bitsPerFeature?: number;
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countBounds?: number[] | Uint32Array | null;
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}
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export interface AtomPositionParamsOptions {
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conformerId?: number | null;
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}
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export interface AvalonFingerprintOptions {
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nBits?: number;
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export interface BatchExportParamsOptions {
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format?: SdfFormat;
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errors?: BatchErrorMode | null;
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errors?: BatchErrorMode | null;
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progressBar?: boolean | null;
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export interface BatchQueryParamsOptions {
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progressBar?: boolean | null;
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export interface CipLabelOptionsOptions {
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atoms?: number[] | null;
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bonds?: number[] | null;
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maxRecursiveIterations?: number;
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export interface DistanceMatrix3dParamsOptions {
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export interface DistanceMatrixParamsOptions {
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export interface KekulizeParamsOptions {
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export interface LegacyTopologicalTorsionParamsOptions {
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fpSize?: number;
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precision?: number;
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export interface MorganBondInvariantsGeneratorOptions {
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export interface MorganCallParamsOptions {
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export interface MorganFingerprintParamsOptions {
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generator?: MorganParams | null;
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fromAtoms?: number[] | Uint32Array | null;
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ignoreAtoms?: number[] | Uint32Array | null;
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customAtomInvariants?: number[] | Uint32Array | null;
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customBondInvariants?: number[] | Uint32Array | null;
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conformerId?: number;
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invariants?: MorganInvariants | null;
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}
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export interface MorganParamsOptions {
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radius?: number;
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includeChirality?: boolean;
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useBondTypes?: boolean;
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includeRingMembership?: boolean;
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onlyNonzeroInvariants?: boolean;
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includeRedundantEnvironments?: boolean;
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fpSize?: number;
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countSimulation?: boolean;
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countBounds?: number[] | Uint32Array | null;
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bitsPerFeature?: number;
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}
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export interface PatternFingerprintParamsOptions {
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nBits?: number;
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tautomeric?: boolean;
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}
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export interface PotentialStereoParamsOptions {
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clean?: boolean;
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flagPossible?: boolean;
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allowNontetrahedral?: boolean;
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}
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export interface RandomSmilesWriteParamsOptions {
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isomericSmiles?: boolean;
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kekule?: boolean;
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allBondsExplicit?: boolean;
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allHydrogensExplicit?: boolean;
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}
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export interface RemoveHsParamsOptions {
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removeDegreeZero?: boolean;
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removeHigherDegrees?: boolean;
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removeOnlyHNeighbors?: boolean;
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removeIsotopes?: boolean;
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removeAndTrackIsotopes?: boolean;
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removeDummyNeighbors?: boolean;
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removeDefiningBondStereo?: boolean;
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removeWithWedgedBond?: boolean;
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removeWithQuery?: boolean;
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removeMapped?: boolean;
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removeInSgroups?: boolean;
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showWarnings?: boolean;
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removeNonimplicit?: boolean;
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updateExplicitCount?: boolean;
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removeHydrides?: boolean;
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removeNontetrahedralNeighbors?: boolean;
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sanitize?: boolean;
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}
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export interface Replace3DCoordinatesParamsOptions {
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conformerId?: number;
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|
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}
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+
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+
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export interface RingSearchParamsOptions {
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|
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includeDativeBonds?: boolean;
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|
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includeHydrogenBonds?: boolean;
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|
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}
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export interface SanitizeParamsOptions {
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|
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operations?: SanitizeOperations | null;
|
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|
+
}
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+
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+
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56
321
|
export interface SdfBatchIterator extends IterableIterator<MoleculeBatch> {}
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322
|
export interface SdfReaderBatchIterator extends IterableIterator<MoleculeBatch> {}
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|
export interface SdfDatasetIterator extends IterableIterator<SdfRecord> {}
|
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|
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|
+
export interface SdfReadParamsOptions {
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|
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sanitize?: boolean;
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|
+
removeHs?: boolean;
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329
|
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strictParsing?: boolean;
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|
+
expandAttachmentPoints?: boolean;
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|
+
processPropertyLists?: boolean;
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|
+
coordinateMode?: SdfCoordinateMode;
|
|
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|
+
}
|
|
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|
+
|
|
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|
+
|
|
336
|
+
export interface SmartsParseParamsOptions {
|
|
337
|
+
allowCxsmiles?: boolean;
|
|
338
|
+
strictCxsmiles?: boolean;
|
|
339
|
+
parseName?: boolean;
|
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340
|
+
mergeHs?: boolean;
|
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341
|
+
skipCleanup?: boolean;
|
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|
+
debugParse?: boolean;
|
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|
+
replacements?: Map<string, string> | Record<string, string> | null;
|
|
344
|
+
}
|
|
345
|
+
|
|
346
|
+
|
|
347
|
+
export interface SmartsWriteParamsOptions {
|
|
348
|
+
includeAtomMaps?: boolean;
|
|
349
|
+
isomericSmiles?: boolean;
|
|
350
|
+
includeDativeBonds?: boolean;
|
|
351
|
+
rootedAtAtom?: number | null;
|
|
352
|
+
}
|
|
353
|
+
|
|
354
|
+
|
|
355
|
+
export interface SmilesParseParamsOptions {
|
|
356
|
+
sanitize?: boolean;
|
|
357
|
+
allowCxsmiles?: boolean;
|
|
358
|
+
strictCxsmiles?: boolean;
|
|
359
|
+
parseName?: boolean;
|
|
360
|
+
removeHs?: boolean;
|
|
361
|
+
skipCleanup?: boolean;
|
|
362
|
+
debugParse?: boolean;
|
|
363
|
+
replacements?: Map<string, string> | Record<string, string> | null;
|
|
364
|
+
}
|
|
365
|
+
|
|
366
|
+
|
|
367
|
+
export interface SmilesWriteParamsOptions {
|
|
368
|
+
isomericSmiles?: boolean;
|
|
369
|
+
kekule?: boolean;
|
|
370
|
+
canonical?: boolean;
|
|
371
|
+
cleanStereo?: boolean;
|
|
372
|
+
rootedAtAtom?: number | null;
|
|
373
|
+
allBondsExplicit?: boolean;
|
|
374
|
+
allHydrogensExplicit?: boolean;
|
|
375
|
+
includeDativeBonds?: boolean;
|
|
376
|
+
ignoreAtomMapNumbers?: boolean;
|
|
377
|
+
}
|
|
378
|
+
|
|
379
|
+
|
|
380
|
+
export interface StructureTagParamsOptions {
|
|
381
|
+
conformerId?: number;
|
|
382
|
+
replaceExistingTags?: boolean;
|
|
383
|
+
}
|
|
384
|
+
|
|
385
|
+
|
|
61
386
|
export interface SubstructMatchOptions {
|
|
62
387
|
maxMatches?: number;
|
|
63
388
|
uniquify?: boolean;
|
|
@@ -75,6 +400,75 @@ export interface SubstructMatchOptions {
|
|
|
75
400
|
extraAtomCheckOverridesDefaultCheck?: boolean;
|
|
76
401
|
extraBondCheckOverridesDefaultCheck?: boolean;
|
|
77
402
|
useGenericMatchers?: boolean;
|
|
403
|
+
finalMatch?: ((target: Molecule, atoms: number[]) => boolean) | null;
|
|
404
|
+
atomMatch?: ((query: QueryAtom, target: Atom) => boolean) | null;
|
|
405
|
+
bondMatch?: ((query: Bond, target: Bond) => boolean) | null;
|
|
406
|
+
}
|
|
407
|
+
|
|
408
|
+
|
|
409
|
+
export interface TopologicalFingerprintOutputRequestOptions {
|
|
410
|
+
atomBits?: boolean;
|
|
411
|
+
bitInfo?: boolean;
|
|
412
|
+
}
|
|
413
|
+
|
|
414
|
+
|
|
415
|
+
export interface TopologicalFingerprintParamsOptions {
|
|
416
|
+
minPath?: number;
|
|
417
|
+
maxPath?: number;
|
|
418
|
+
fpSize?: number;
|
|
419
|
+
numBitsPerFeature?: number;
|
|
420
|
+
useHs?: boolean;
|
|
421
|
+
targetDensity?: number;
|
|
422
|
+
minSize?: number;
|
|
423
|
+
branchedPaths?: boolean;
|
|
424
|
+
useBondOrder?: boolean;
|
|
425
|
+
atomInvariants?: number[] | Uint32Array | null;
|
|
426
|
+
fromAtoms?: number[] | Uint32Array | null;
|
|
427
|
+
}
|
|
428
|
+
|
|
429
|
+
|
|
430
|
+
export interface TopologicalTorsionCallParamsOptions {
|
|
431
|
+
fromAtoms?: number[] | Uint32Array | null;
|
|
432
|
+
ignoreAtoms?: number[] | Uint32Array | null;
|
|
433
|
+
customAtomInvariants?: number[] | Uint32Array | null;
|
|
434
|
+
customBondInvariants?: number[] | Uint32Array | null;
|
|
435
|
+
conformerId?: number;
|
|
436
|
+
useLegacyStereoPerception?: boolean;
|
|
437
|
+
}
|
|
438
|
+
|
|
439
|
+
|
|
440
|
+
export interface TopologicalTorsionFingerprintParamsOptions {
|
|
441
|
+
generator?: TopologicalTorsionParams | null;
|
|
442
|
+
fromAtoms?: number[] | Uint32Array | null;
|
|
443
|
+
ignoreAtoms?: number[] | Uint32Array | null;
|
|
444
|
+
customAtomInvariants?: number[] | Uint32Array | null;
|
|
445
|
+
customBondInvariants?: number[] | Uint32Array | null;
|
|
446
|
+
conformerId?: number;
|
|
447
|
+
atomInvariantsGenerator?: AtomPairAtomInvariantsGenerator | null;
|
|
448
|
+
useLegacyStereoPerception?: boolean;
|
|
449
|
+
}
|
|
450
|
+
|
|
451
|
+
|
|
452
|
+
export interface TopologicalTorsionParamsOptions {
|
|
453
|
+
torsionAtomCount?: number;
|
|
454
|
+
onlyShortestPaths?: boolean;
|
|
455
|
+
includeChirality?: boolean;
|
|
456
|
+
countSimulation?: boolean;
|
|
457
|
+
fpSize?: number;
|
|
458
|
+
bitsPerFeature?: number;
|
|
459
|
+
countBounds?: number[] | Uint32Array | null;
|
|
460
|
+
}
|
|
461
|
+
|
|
462
|
+
|
|
463
|
+
export interface ValenceParamsOptions {
|
|
464
|
+
model?: ValenceModel;
|
|
465
|
+
strict?: boolean;
|
|
466
|
+
}
|
|
467
|
+
|
|
468
|
+
|
|
469
|
+
export interface XyzWriteParamsOptions {
|
|
470
|
+
conformerId?: number | null;
|
|
471
|
+
precision?: number;
|
|
78
472
|
}
|
|
79
473
|
|
|
80
474
|
|
|
@@ -83,11 +477,12 @@ export class AddHsParams {
|
|
|
83
477
|
free(): void;
|
|
84
478
|
[Symbol.dispose](): void;
|
|
85
479
|
constructor(explicit_only?: boolean, add_coords?: boolean, add_residue_info?: boolean, skip_queries?: boolean, only_on_atoms?: number[] | Uint32Array | null);
|
|
86
|
-
|
|
87
|
-
|
|
88
|
-
|
|
89
|
-
|
|
90
|
-
|
|
480
|
+
addCoords: boolean;
|
|
481
|
+
addResidueInfo: boolean;
|
|
482
|
+
explicitOnly: boolean;
|
|
483
|
+
get onlyOnAtoms(): number[] | null;
|
|
484
|
+
set onlyOnAtoms(value: number[] | Uint32Array | null);
|
|
485
|
+
skipQueries: boolean;
|
|
91
486
|
}
|
|
92
487
|
|
|
93
488
|
export class AromaticityError {
|
|
@@ -112,7 +507,32 @@ export class AromaticityParams {
|
|
|
112
507
|
free(): void;
|
|
113
508
|
[Symbol.dispose](): void;
|
|
114
509
|
constructor(model?: AromaticityModel | null);
|
|
115
|
-
|
|
510
|
+
get model(): AromaticityModel;
|
|
511
|
+
set model(value: AromaticityModel | null);
|
|
512
|
+
}
|
|
513
|
+
|
|
514
|
+
export class Atom {
|
|
515
|
+
private constructor();
|
|
516
|
+
free(): void;
|
|
517
|
+
[Symbol.dispose](): void;
|
|
518
|
+
atomMap(): number | null;
|
|
519
|
+
atomicNumber(): number;
|
|
520
|
+
chiralTagCode(): number;
|
|
521
|
+
chiralTagName(): string;
|
|
522
|
+
chiralTag(): ChiralTag;
|
|
523
|
+
cipDescriptor(): CipDescriptor | null;
|
|
524
|
+
cipNeighborOrder(): number[] | null;
|
|
525
|
+
cipRank(): number | null;
|
|
526
|
+
element(): Element;
|
|
527
|
+
explicitHydrogens(): number;
|
|
528
|
+
formalCharge(): number;
|
|
529
|
+
hybridization(): Hybridization;
|
|
530
|
+
id(): number;
|
|
531
|
+
isAromatic(): boolean;
|
|
532
|
+
isotope(): number | null;
|
|
533
|
+
noImplicit(): boolean;
|
|
534
|
+
radicalElectrons(): number;
|
|
535
|
+
templateAttachmentOrder(): TemplateAttachmentOrder | null;
|
|
116
536
|
}
|
|
117
537
|
|
|
118
538
|
export class AtomCodeExplanation {
|
|
@@ -137,6 +557,17 @@ export class AtomCodeExplanationError {
|
|
|
137
557
|
readonly message: string;
|
|
138
558
|
}
|
|
139
559
|
|
|
560
|
+
export class AtomMetadata {
|
|
561
|
+
private constructor();
|
|
562
|
+
free(): void;
|
|
563
|
+
[Symbol.dispose](): void;
|
|
564
|
+
degree(): number;
|
|
565
|
+
explicitValence(): number;
|
|
566
|
+
implicitHydrogens(): number;
|
|
567
|
+
totalHydrogens(): number;
|
|
568
|
+
totalValence(): number;
|
|
569
|
+
}
|
|
570
|
+
|
|
140
571
|
export class AtomPairAtomCodeResult {
|
|
141
572
|
private constructor();
|
|
142
573
|
free(): void;
|
|
@@ -151,22 +582,27 @@ export class AtomPairAtomInvariantsGenerator {
|
|
|
151
582
|
infoString(): string;
|
|
152
583
|
constructor(include_chirality?: boolean, topological_torsion_correction?: boolean);
|
|
153
584
|
toJson(): string;
|
|
154
|
-
|
|
155
|
-
|
|
585
|
+
includeChirality: boolean;
|
|
586
|
+
topologicalTorsionCorrection: boolean;
|
|
156
587
|
}
|
|
157
588
|
|
|
158
589
|
export class AtomPairFingerprintParams {
|
|
159
590
|
free(): void;
|
|
160
591
|
[Symbol.dispose](): void;
|
|
161
592
|
constructor(generator?: AtomPairParams | null, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, atom_invariants_generator?: AtomPairAtomInvariantsGenerator | null, use_legacy_stereo_perception?: boolean);
|
|
162
|
-
|
|
163
|
-
|
|
164
|
-
|
|
165
|
-
|
|
166
|
-
|
|
167
|
-
|
|
168
|
-
|
|
169
|
-
|
|
593
|
+
atomInvariantsGenerator: AtomPairAtomInvariantsGenerator | null;
|
|
594
|
+
conformerId: number;
|
|
595
|
+
get customAtomInvariants(): number[] | null;
|
|
596
|
+
set customAtomInvariants(value: number[] | Uint32Array | null);
|
|
597
|
+
get customBondInvariants(): number[] | null;
|
|
598
|
+
set customBondInvariants(value: number[] | Uint32Array | null);
|
|
599
|
+
get fromAtoms(): number[] | null;
|
|
600
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
601
|
+
get generator(): AtomPairParams;
|
|
602
|
+
set generator(value: AtomPairParams | null);
|
|
603
|
+
get ignoreAtoms(): number[] | null;
|
|
604
|
+
set ignoreAtoms(value: number[] | Uint32Array | null);
|
|
605
|
+
useLegacyStereoPerception: boolean;
|
|
170
606
|
}
|
|
171
607
|
|
|
172
608
|
export class AtomPairParams {
|
|
@@ -176,14 +612,15 @@ export class AtomPairParams {
|
|
|
176
612
|
constructor(min_distance?: number, max_distance?: number, include_chirality?: boolean, use_2d?: boolean, count_simulation?: boolean, fp_size?: number, bits_per_feature?: number, count_bounds?: number[] | Uint32Array | null);
|
|
177
613
|
toJson(): string;
|
|
178
614
|
withJson(json: string): AtomPairParams;
|
|
179
|
-
|
|
180
|
-
|
|
181
|
-
|
|
182
|
-
|
|
183
|
-
|
|
184
|
-
|
|
185
|
-
|
|
186
|
-
|
|
615
|
+
bitsPerFeature: number;
|
|
616
|
+
get countBounds(): number[];
|
|
617
|
+
set countBounds(value: number[] | Uint32Array | null);
|
|
618
|
+
countSimulation: boolean;
|
|
619
|
+
fpSize: number;
|
|
620
|
+
includeChirality: boolean;
|
|
621
|
+
maxDistance: number;
|
|
622
|
+
minDistance: number;
|
|
623
|
+
use2d: boolean;
|
|
187
624
|
}
|
|
188
625
|
|
|
189
626
|
export class AtomPairReadError {
|
|
@@ -212,6 +649,24 @@ export class AtomPairsParameters {
|
|
|
212
649
|
static version(): string;
|
|
213
650
|
}
|
|
214
651
|
|
|
652
|
+
export class AtomPositionParams {
|
|
653
|
+
free(): void;
|
|
654
|
+
[Symbol.dispose](): void;
|
|
655
|
+
constructor(conformer_id?: number | null);
|
|
656
|
+
conformerId: number | null;
|
|
657
|
+
}
|
|
658
|
+
|
|
659
|
+
export class AtomSpec {
|
|
660
|
+
free(): void;
|
|
661
|
+
[Symbol.dispose](): void;
|
|
662
|
+
constructor(element: Element);
|
|
663
|
+
withAtomMap(value: number): AtomSpec;
|
|
664
|
+
withExplicitHydrogens(value: number): AtomSpec;
|
|
665
|
+
withFormalCharge(value: number): AtomSpec;
|
|
666
|
+
withIsotope(value: number): AtomSpec;
|
|
667
|
+
withNoImplicit(value: boolean): AtomSpec;
|
|
668
|
+
}
|
|
669
|
+
|
|
215
670
|
export class AvalonEngineError {
|
|
216
671
|
private constructor();
|
|
217
672
|
free(): void;
|
|
@@ -270,10 +725,10 @@ export class BatchExportParams {
|
|
|
270
725
|
free(): void;
|
|
271
726
|
[Symbol.dispose](): void;
|
|
272
727
|
constructor(format?: SdfFormat, errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
|
|
273
|
-
|
|
274
|
-
|
|
275
|
-
|
|
276
|
-
|
|
728
|
+
errors: BatchErrorMode | null;
|
|
729
|
+
format: SdfFormat;
|
|
730
|
+
nJobs: number | null;
|
|
731
|
+
progressBar: boolean | null;
|
|
277
732
|
}
|
|
278
733
|
|
|
279
734
|
export class BatchExportReport {
|
|
@@ -321,18 +776,18 @@ export class BatchParams {
|
|
|
321
776
|
free(): void;
|
|
322
777
|
[Symbol.dispose](): void;
|
|
323
778
|
constructor(errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
|
|
324
|
-
|
|
325
|
-
|
|
326
|
-
|
|
779
|
+
errors: BatchErrorMode | null;
|
|
780
|
+
nJobs: number | null;
|
|
781
|
+
progressBar: boolean | null;
|
|
327
782
|
}
|
|
328
783
|
|
|
329
784
|
export class BatchQueryParams {
|
|
330
785
|
free(): void;
|
|
331
786
|
[Symbol.dispose](): void;
|
|
332
787
|
constructor(n_jobs?: number | null, progress_bar?: boolean | null, progress_callback?: (() => void) | null);
|
|
333
|
-
|
|
334
|
-
|
|
335
|
-
|
|
788
|
+
nJobs: number | null;
|
|
789
|
+
progressBar: boolean | null;
|
|
790
|
+
progressCallback: (() => void) | null;
|
|
336
791
|
}
|
|
337
792
|
|
|
338
793
|
export class BatchRecord {
|
|
@@ -358,6 +813,38 @@ export class BatchValidationError {
|
|
|
358
813
|
readonly recordErrors: BatchError[];
|
|
359
814
|
}
|
|
360
815
|
|
|
816
|
+
export class Bond {
|
|
817
|
+
private constructor();
|
|
818
|
+
free(): void;
|
|
819
|
+
[Symbol.dispose](): void;
|
|
820
|
+
begin(): number;
|
|
821
|
+
cipDescriptor(): CipDescriptor | null;
|
|
822
|
+
cipNeighborOrder(): number[] | null;
|
|
823
|
+
directionCode(): number;
|
|
824
|
+
directionName(): string;
|
|
825
|
+
direction(): BondDirection;
|
|
826
|
+
end(): number;
|
|
827
|
+
id(): number;
|
|
828
|
+
isAromatic(): boolean;
|
|
829
|
+
orderCode(): number;
|
|
830
|
+
orderName(): string;
|
|
831
|
+
order(): BondOrder;
|
|
832
|
+
stereoAtoms(): number[] | null;
|
|
833
|
+
stereoCode(): number;
|
|
834
|
+
stereoName(): string;
|
|
835
|
+
stereo(): BondStereo;
|
|
836
|
+
}
|
|
837
|
+
|
|
838
|
+
export enum BondDirection {
|
|
839
|
+
None = 0,
|
|
840
|
+
BeginWedge = 1,
|
|
841
|
+
BeginDash = 2,
|
|
842
|
+
EndDownRight = 3,
|
|
843
|
+
EndUpRight = 4,
|
|
844
|
+
EitherDouble = 5,
|
|
845
|
+
Unknown = 6,
|
|
846
|
+
}
|
|
847
|
+
|
|
361
848
|
export enum BondOrder {
|
|
362
849
|
Unspecified = 0,
|
|
363
850
|
Single = 1,
|
|
@@ -383,6 +870,23 @@ export enum BondOrder {
|
|
|
383
870
|
Zero = 21,
|
|
384
871
|
}
|
|
385
872
|
|
|
873
|
+
export class BondSpec {
|
|
874
|
+
free(): void;
|
|
875
|
+
[Symbol.dispose](): void;
|
|
876
|
+
constructor(begin: number, end: number, order: BondOrder | string);
|
|
877
|
+
}
|
|
878
|
+
|
|
879
|
+
export enum BondStereo {
|
|
880
|
+
None = 0,
|
|
881
|
+
Any = 1,
|
|
882
|
+
Z = 2,
|
|
883
|
+
E = 3,
|
|
884
|
+
Cis = 4,
|
|
885
|
+
Trans = 5,
|
|
886
|
+
AtropCw = 6,
|
|
887
|
+
AtropCcw = 7,
|
|
888
|
+
}
|
|
889
|
+
|
|
386
890
|
export class ChemistryProblem {
|
|
387
891
|
private constructor();
|
|
388
892
|
free(): void;
|
|
@@ -408,6 +912,62 @@ export class ChemistryProblemReport {
|
|
|
408
912
|
readonly problems: ChemistryProblem[];
|
|
409
913
|
}
|
|
410
914
|
|
|
915
|
+
export enum ChiralTag {
|
|
916
|
+
Unspecified = 0,
|
|
917
|
+
TetrahedralCw = 1,
|
|
918
|
+
TetrahedralCcw = 2,
|
|
919
|
+
Other = 3,
|
|
920
|
+
Tetrahedral = 4,
|
|
921
|
+
Allene = 5,
|
|
922
|
+
SquarePlanar = 6,
|
|
923
|
+
TrigonalBipyramidal = 7,
|
|
924
|
+
Octahedral = 8,
|
|
925
|
+
}
|
|
926
|
+
|
|
927
|
+
export enum CipDescriptor {
|
|
928
|
+
R = 0,
|
|
929
|
+
S = 1,
|
|
930
|
+
LowerR = 2,
|
|
931
|
+
LowerS = 3,
|
|
932
|
+
E = 4,
|
|
933
|
+
Z = 5,
|
|
934
|
+
LowerE = 6,
|
|
935
|
+
LowerZ = 7,
|
|
936
|
+
M = 8,
|
|
937
|
+
P = 9,
|
|
938
|
+
LowerM = 10,
|
|
939
|
+
LowerP = 11,
|
|
940
|
+
}
|
|
941
|
+
|
|
942
|
+
export class CipDescriptorError {
|
|
943
|
+
private constructor();
|
|
944
|
+
free(): void;
|
|
945
|
+
[Symbol.dispose](): void;
|
|
946
|
+
readonly cause: Error | null;
|
|
947
|
+
readonly kind: string;
|
|
948
|
+
readonly message: string;
|
|
949
|
+
readonly value: string | null;
|
|
950
|
+
}
|
|
951
|
+
|
|
952
|
+
export class CipLabelOptions {
|
|
953
|
+
free(): void;
|
|
954
|
+
[Symbol.dispose](): void;
|
|
955
|
+
constructor(atoms?: number[] | null, bonds?: number[] | null, max_recursive_iterations?: number);
|
|
956
|
+
atoms: number[] | null;
|
|
957
|
+
bonds: number[] | null;
|
|
958
|
+
maxRecursiveIterations: number;
|
|
959
|
+
}
|
|
960
|
+
|
|
961
|
+
export class CipLabelerError {
|
|
962
|
+
private constructor();
|
|
963
|
+
free(): void;
|
|
964
|
+
[Symbol.dispose](): void;
|
|
965
|
+
readonly cause: Error | null;
|
|
966
|
+
readonly domain: string;
|
|
967
|
+
readonly kind: string;
|
|
968
|
+
readonly message: string;
|
|
969
|
+
}
|
|
970
|
+
|
|
411
971
|
export class CipRankError {
|
|
412
972
|
private constructor();
|
|
413
973
|
free(): void;
|
|
@@ -428,27 +988,147 @@ export class CipRankError {
|
|
|
428
988
|
readonly value: number | bigint | null;
|
|
429
989
|
}
|
|
430
990
|
|
|
431
|
-
export class CompiledQuery {
|
|
991
|
+
export class CompiledQuery {
|
|
992
|
+
private constructor();
|
|
993
|
+
free(): void;
|
|
994
|
+
[Symbol.dispose](): void;
|
|
995
|
+
atomOrder(): number[];
|
|
996
|
+
numAtoms(): number;
|
|
997
|
+
numBonds(): number;
|
|
998
|
+
query(): QueryGraph;
|
|
999
|
+
}
|
|
1000
|
+
|
|
1001
|
+
export class Conformer2D {
|
|
1002
|
+
private constructor();
|
|
1003
|
+
free(): void;
|
|
1004
|
+
[Symbol.dispose](): void;
|
|
1005
|
+
coordinates(): [number, number][];
|
|
1006
|
+
id(): number;
|
|
1007
|
+
props(): Map<string, string>;
|
|
1008
|
+
}
|
|
1009
|
+
|
|
1010
|
+
export class Conformer3D {
|
|
1011
|
+
private constructor();
|
|
1012
|
+
free(): void;
|
|
1013
|
+
[Symbol.dispose](): void;
|
|
1014
|
+
coordinates(): [number, number, number][];
|
|
1015
|
+
id(): number;
|
|
1016
|
+
is3d(): boolean;
|
|
1017
|
+
props(): Map<string, string>;
|
|
1018
|
+
}
|
|
1019
|
+
|
|
1020
|
+
export class Coordinate2DInputParams {
|
|
1021
|
+
free(): void;
|
|
1022
|
+
[Symbol.dispose](): void;
|
|
1023
|
+
constructor(z_policy?: CoordinateZPolicy | string);
|
|
1024
|
+
get zPolicy(): CoordinateZPolicy;
|
|
1025
|
+
set zPolicy(value: CoordinateZPolicy | string);
|
|
1026
|
+
}
|
|
1027
|
+
|
|
1028
|
+
export class Coordinate3DInputParams {
|
|
1029
|
+
free(): void;
|
|
1030
|
+
[Symbol.dispose](): void;
|
|
1031
|
+
constructor(is_3d?: boolean);
|
|
1032
|
+
is3d: boolean;
|
|
1033
|
+
}
|
|
1034
|
+
|
|
1035
|
+
export class Coordinate3DReadError {
|
|
1036
|
+
private constructor();
|
|
1037
|
+
free(): void;
|
|
1038
|
+
[Symbol.dispose](): void;
|
|
1039
|
+
readonly conformerId: number;
|
|
1040
|
+
readonly count: number;
|
|
1041
|
+
readonly domain: string;
|
|
1042
|
+
readonly kind: string;
|
|
1043
|
+
readonly message: string;
|
|
1044
|
+
}
|
|
1045
|
+
|
|
1046
|
+
export class CoordinateBlock {
|
|
1047
|
+
private constructor();
|
|
1048
|
+
free(): void;
|
|
1049
|
+
[Symbol.dispose](): void;
|
|
1050
|
+
readonly conformers2d: Conformer2D[];
|
|
1051
|
+
readonly conformers3d: Conformer3D[];
|
|
1052
|
+
readonly sourceConformerOrder: CoordinateDimension[] | null;
|
|
1053
|
+
readonly sourceCoordinateDim: CoordinateDimension | null;
|
|
1054
|
+
}
|
|
1055
|
+
|
|
1056
|
+
export enum CoordinateDimension {
|
|
1057
|
+
TwoD = 0,
|
|
1058
|
+
ThreeD = 1,
|
|
1059
|
+
}
|
|
1060
|
+
|
|
1061
|
+
export class CoordinateInputError {
|
|
1062
|
+
private constructor();
|
|
1063
|
+
free(): void;
|
|
1064
|
+
[Symbol.dispose](): void;
|
|
1065
|
+
readonly cause: Error | null;
|
|
1066
|
+
readonly domain: string;
|
|
1067
|
+
readonly kind: string;
|
|
1068
|
+
readonly message: string;
|
|
1069
|
+
}
|
|
1070
|
+
|
|
1071
|
+
export class CoordinateZPolicy {
|
|
1072
|
+
private constructor();
|
|
1073
|
+
free(): void;
|
|
1074
|
+
[Symbol.dispose](): void;
|
|
1075
|
+
static fromName(value: string): CoordinateZPolicy;
|
|
1076
|
+
static readonly Error: CoordinateZPolicy;
|
|
1077
|
+
static readonly Ignore: CoordinateZPolicy;
|
|
1078
|
+
static readonly RequireZero: CoordinateZPolicy;
|
|
1079
|
+
}
|
|
1080
|
+
|
|
1081
|
+
export class CrippenTotals {
|
|
432
1082
|
private constructor();
|
|
433
1083
|
free(): void;
|
|
434
1084
|
[Symbol.dispose](): void;
|
|
435
|
-
|
|
436
|
-
|
|
437
|
-
numBonds(): number;
|
|
438
|
-
query(): QueryGraph;
|
|
1085
|
+
readonly logp: number;
|
|
1086
|
+
readonly molarRefractivity: number;
|
|
439
1087
|
}
|
|
440
1088
|
|
|
441
|
-
export
|
|
442
|
-
|
|
443
|
-
|
|
1089
|
+
export class CxCoordinateSelection {
|
|
1090
|
+
private constructor();
|
|
1091
|
+
free(): void;
|
|
1092
|
+
[Symbol.dispose](): void;
|
|
1093
|
+
static auto(): CxCoordinateSelection;
|
|
1094
|
+
static threeD(id: number): CxCoordinateSelection;
|
|
1095
|
+
static twoD(id: number): CxCoordinateSelection;
|
|
444
1096
|
}
|
|
445
1097
|
|
|
446
|
-
export class
|
|
1098
|
+
export class CxSmilesFields {
|
|
447
1099
|
private constructor();
|
|
448
1100
|
free(): void;
|
|
449
1101
|
[Symbol.dispose](): void;
|
|
450
|
-
|
|
451
|
-
|
|
1102
|
+
bits(): number;
|
|
1103
|
+
contains(other: CxSmilesFields): boolean;
|
|
1104
|
+
or(other: CxSmilesFields): CxSmilesFields;
|
|
1105
|
+
static readonly ALL: CxSmilesFields;
|
|
1106
|
+
static readonly ALL_BUT_COORDS: CxSmilesFields;
|
|
1107
|
+
static readonly ATOM_LABELS: CxSmilesFields;
|
|
1108
|
+
static readonly ATOM_PROPS: CxSmilesFields;
|
|
1109
|
+
static readonly BOND_ATROPISOMER: CxSmilesFields;
|
|
1110
|
+
static readonly BOND_CFG: CxSmilesFields;
|
|
1111
|
+
static readonly COORDINATE_BONDS: CxSmilesFields;
|
|
1112
|
+
static readonly COORDS: CxSmilesFields;
|
|
1113
|
+
static readonly ENHANCED_STEREO: CxSmilesFields;
|
|
1114
|
+
static readonly HYDROGEN_BONDS: CxSmilesFields;
|
|
1115
|
+
static readonly LINKNODES: CxSmilesFields;
|
|
1116
|
+
static readonly MOLFILE_VALUES: CxSmilesFields;
|
|
1117
|
+
static readonly NONE: CxSmilesFields;
|
|
1118
|
+
static readonly POLYMER: CxSmilesFields;
|
|
1119
|
+
static readonly RADICALS: CxSmilesFields;
|
|
1120
|
+
static readonly SGROUPS: CxSmilesFields;
|
|
1121
|
+
static readonly ZERO_BONDS: CxSmilesFields;
|
|
1122
|
+
}
|
|
1123
|
+
|
|
1124
|
+
export class CxSmilesWriteParams {
|
|
1125
|
+
free(): void;
|
|
1126
|
+
[Symbol.dispose](): void;
|
|
1127
|
+
constructor(smiles?: SmilesWriteParams | SmilesWriteParamsOptions, fields?: CxSmilesFields, coordinate_selection?: CxCoordinateSelection);
|
|
1128
|
+
coordinateSelection: CxCoordinateSelection;
|
|
1129
|
+
fields: CxSmilesFields;
|
|
1130
|
+
get smiles(): SmilesWriteParams;
|
|
1131
|
+
set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
|
|
452
1132
|
}
|
|
453
1133
|
|
|
454
1134
|
export class DenseMatrix {
|
|
@@ -498,16 +1178,16 @@ export class DistanceMatrix3dParams {
|
|
|
498
1178
|
free(): void;
|
|
499
1179
|
[Symbol.dispose](): void;
|
|
500
1180
|
constructor(conformer_id?: number | null, use_atom_weights?: boolean);
|
|
501
|
-
|
|
502
|
-
|
|
1181
|
+
conformerId: number | null;
|
|
1182
|
+
useAtomWeights: boolean;
|
|
503
1183
|
}
|
|
504
1184
|
|
|
505
1185
|
export class DistanceMatrixParams {
|
|
506
1186
|
free(): void;
|
|
507
1187
|
[Symbol.dispose](): void;
|
|
508
1188
|
constructor(use_bond_order?: boolean, use_atom_weights?: boolean);
|
|
509
|
-
|
|
510
|
-
|
|
1189
|
+
useAtomWeights: boolean;
|
|
1190
|
+
useBondOrder: boolean;
|
|
511
1191
|
}
|
|
512
1192
|
|
|
513
1193
|
export class Element {
|
|
@@ -534,6 +1214,22 @@ export class ElementInfo {
|
|
|
534
1214
|
valences(): Int32Array;
|
|
535
1215
|
}
|
|
536
1216
|
|
|
1217
|
+
export class FeatureSpec {
|
|
1218
|
+
private constructor();
|
|
1219
|
+
free(): void;
|
|
1220
|
+
[Symbol.dispose](): void;
|
|
1221
|
+
readonly category: string;
|
|
1222
|
+
readonly docs: string;
|
|
1223
|
+
readonly name: string;
|
|
1224
|
+
}
|
|
1225
|
+
|
|
1226
|
+
export class FeatureSpecIter {
|
|
1227
|
+
private constructor();
|
|
1228
|
+
free(): void;
|
|
1229
|
+
[Symbol.dispose](): void;
|
|
1230
|
+
next(): FeatureSpec | null;
|
|
1231
|
+
}
|
|
1232
|
+
|
|
537
1233
|
export class Fingerprint {
|
|
538
1234
|
private constructor();
|
|
539
1235
|
free(): void;
|
|
@@ -592,6 +1288,51 @@ export class FingerprintPreparationError {
|
|
|
592
1288
|
readonly message: string;
|
|
593
1289
|
}
|
|
594
1290
|
|
|
1291
|
+
export class FragmentCxSmilesWriteParams {
|
|
1292
|
+
free(): void;
|
|
1293
|
+
[Symbol.dispose](): void;
|
|
1294
|
+
constructor(atoms?: number[], cx?: CxSmilesWriteParams | CxSmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
|
|
1295
|
+
atomSymbols: string[] | null;
|
|
1296
|
+
atoms: number[];
|
|
1297
|
+
bondSymbols: string[] | null;
|
|
1298
|
+
bonds: number[] | null;
|
|
1299
|
+
get cx(): CxSmilesWriteParams;
|
|
1300
|
+
set cx(value: CxSmilesWriteParams | CxSmilesWriteParamsOptions);
|
|
1301
|
+
}
|
|
1302
|
+
|
|
1303
|
+
export class FragmentSmilesWriteParams {
|
|
1304
|
+
free(): void;
|
|
1305
|
+
[Symbol.dispose](): void;
|
|
1306
|
+
constructor(atoms?: number[], smiles?: SmilesWriteParams | SmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
|
|
1307
|
+
atomSymbols: string[] | null;
|
|
1308
|
+
atoms: number[];
|
|
1309
|
+
bondSymbols: string[] | null;
|
|
1310
|
+
bonds: number[] | null;
|
|
1311
|
+
get smiles(): SmilesWriteParams;
|
|
1312
|
+
set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
|
|
1313
|
+
}
|
|
1314
|
+
|
|
1315
|
+
export class FunctionStatus {
|
|
1316
|
+
private constructor();
|
|
1317
|
+
free(): void;
|
|
1318
|
+
[Symbol.dispose](): void;
|
|
1319
|
+
readonly explanation: string | null;
|
|
1320
|
+
readonly kind: string;
|
|
1321
|
+
readonly reference: string | null;
|
|
1322
|
+
}
|
|
1323
|
+
|
|
1324
|
+
export enum Hybridization {
|
|
1325
|
+
Unspecified = 0,
|
|
1326
|
+
S = 1,
|
|
1327
|
+
Sp = 2,
|
|
1328
|
+
Sp2 = 3,
|
|
1329
|
+
Sp3 = 4,
|
|
1330
|
+
Sp2d = 5,
|
|
1331
|
+
Sp3d = 6,
|
|
1332
|
+
Sp3d2 = 7,
|
|
1333
|
+
Other = 8,
|
|
1334
|
+
}
|
|
1335
|
+
|
|
595
1336
|
export class HydrogenError {
|
|
596
1337
|
private constructor();
|
|
597
1338
|
free(): void;
|
|
@@ -630,9 +1371,9 @@ export class KekulizeParams {
|
|
|
630
1371
|
free(): void;
|
|
631
1372
|
[Symbol.dispose](): void;
|
|
632
1373
|
constructor(mark_atoms_bonds?: boolean, canonical?: boolean, max_backtracks?: number);
|
|
633
|
-
|
|
634
|
-
|
|
635
|
-
|
|
1374
|
+
canonical: boolean;
|
|
1375
|
+
markAtomsBonds: boolean;
|
|
1376
|
+
maxBacktracks: number;
|
|
636
1377
|
}
|
|
637
1378
|
|
|
638
1379
|
export class LabuteAsaContributions {
|
|
@@ -666,14 +1407,16 @@ export class LayeredFingerprintParams {
|
|
|
666
1407
|
free(): void;
|
|
667
1408
|
[Symbol.dispose](): void;
|
|
668
1409
|
constructor(layers?: number, min_path?: number, max_path?: number, fp_size?: number, atom_counts?: number[] | Uint32Array | null, set_only_bits?: Fingerprint | null, branched_paths?: boolean, from_atoms?: number[] | Uint32Array | null);
|
|
669
|
-
|
|
670
|
-
|
|
671
|
-
|
|
672
|
-
|
|
673
|
-
|
|
674
|
-
|
|
675
|
-
|
|
676
|
-
|
|
1410
|
+
get atomCounts(): number[] | null;
|
|
1411
|
+
set atomCounts(value: number[] | Uint32Array | null);
|
|
1412
|
+
branchedPaths: boolean;
|
|
1413
|
+
fpSize: number;
|
|
1414
|
+
get fromAtoms(): number[] | null;
|
|
1415
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
1416
|
+
layers: number;
|
|
1417
|
+
maxPath: number;
|
|
1418
|
+
minPath: number;
|
|
1419
|
+
setOnlyBits: Fingerprint | null;
|
|
677
1420
|
}
|
|
678
1421
|
|
|
679
1422
|
export class LayeredFingerprintResult {
|
|
@@ -689,13 +1432,24 @@ export class LegacyTopologicalTorsionParams {
|
|
|
689
1432
|
[Symbol.dispose](): void;
|
|
690
1433
|
constructor(torsion_atom_count?: number, include_chirality?: boolean, fp_size?: number, bits_per_entry?: number, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null);
|
|
691
1434
|
static new(torsion_atom_count?: number, include_chirality?: boolean, fp_size?: number, bits_per_entry?: number, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null): LegacyTopologicalTorsionParams;
|
|
692
|
-
|
|
693
|
-
|
|
694
|
-
|
|
695
|
-
|
|
696
|
-
|
|
697
|
-
|
|
698
|
-
|
|
1435
|
+
bitsPerEntry: number;
|
|
1436
|
+
get customAtomInvariants(): number[] | null;
|
|
1437
|
+
set customAtomInvariants(value: number[] | Uint32Array | null);
|
|
1438
|
+
fpSize: number;
|
|
1439
|
+
get fromAtoms(): number[] | null;
|
|
1440
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
1441
|
+
get ignoreAtoms(): number[] | null;
|
|
1442
|
+
set ignoreAtoms(value: number[] | Uint32Array | null);
|
|
1443
|
+
includeChirality: boolean;
|
|
1444
|
+
torsionAtomCount: number;
|
|
1445
|
+
}
|
|
1446
|
+
|
|
1447
|
+
export class LigandRef {
|
|
1448
|
+
free(): void;
|
|
1449
|
+
[Symbol.dispose](): void;
|
|
1450
|
+
constructor(atom?: number | null);
|
|
1451
|
+
readonly atom: number | null;
|
|
1452
|
+
readonly isImplicitHydrogen: boolean;
|
|
699
1453
|
}
|
|
700
1454
|
|
|
701
1455
|
export class MaccsFingerprintError {
|
|
@@ -715,7 +1469,7 @@ export class MaccsFingerprintParams {
|
|
|
715
1469
|
free(): void;
|
|
716
1470
|
[Symbol.dispose](): void;
|
|
717
1471
|
constructor(n_bits?: number);
|
|
718
|
-
|
|
1472
|
+
nBits: number;
|
|
719
1473
|
}
|
|
720
1474
|
|
|
721
1475
|
export class MatchError {
|
|
@@ -769,20 +1523,13 @@ export class McsAtomCompareParameters {
|
|
|
769
1523
|
free(): void;
|
|
770
1524
|
[Symbol.dispose](): void;
|
|
771
1525
|
constructor(match_valences?: boolean, match_chiral_tag?: boolean, match_formal_charge?: boolean, ring_matches_ring_only?: boolean, complete_rings_only?: boolean, match_isotope?: boolean, max_distance?: number);
|
|
772
|
-
|
|
773
|
-
|
|
774
|
-
|
|
775
|
-
|
|
776
|
-
|
|
777
|
-
|
|
778
|
-
|
|
779
|
-
set matchIsotope(value: any);
|
|
780
|
-
get matchValences(): boolean;
|
|
781
|
-
set matchValences(value: any);
|
|
782
|
-
get maxDistance(): number;
|
|
783
|
-
set maxDistance(value: any);
|
|
784
|
-
get ringMatchesRingOnly(): boolean;
|
|
785
|
-
set ringMatchesRingOnly(value: any);
|
|
1526
|
+
completeRingsOnly: boolean;
|
|
1527
|
+
matchChiralTag: boolean;
|
|
1528
|
+
matchFormalCharge: boolean;
|
|
1529
|
+
matchIsotope: boolean;
|
|
1530
|
+
matchValences: boolean;
|
|
1531
|
+
maxDistance: number;
|
|
1532
|
+
ringMatchesRingOnly: boolean;
|
|
786
1533
|
}
|
|
787
1534
|
|
|
788
1535
|
export enum McsBondComparator {
|
|
@@ -795,16 +1542,11 @@ export class McsBondCompareParameters {
|
|
|
795
1542
|
free(): void;
|
|
796
1543
|
[Symbol.dispose](): void;
|
|
797
1544
|
constructor(ring_matches_ring_only?: boolean, complete_rings_only?: boolean, match_fused_rings?: boolean, match_fused_rings_strict?: boolean, match_stereo?: boolean);
|
|
798
|
-
|
|
799
|
-
|
|
800
|
-
|
|
801
|
-
|
|
802
|
-
|
|
803
|
-
set matchFusedRings(value: any);
|
|
804
|
-
get matchStereo(): boolean;
|
|
805
|
-
set matchStereo(value: any);
|
|
806
|
-
get ringMatchesRingOnly(): boolean;
|
|
807
|
-
set ringMatchesRingOnly(value: any);
|
|
1545
|
+
completeRingsOnly: boolean;
|
|
1546
|
+
matchFusedRingsStrict: boolean;
|
|
1547
|
+
matchFusedRings: boolean;
|
|
1548
|
+
matchStereo: boolean;
|
|
1549
|
+
ringMatchesRingOnly: boolean;
|
|
808
1550
|
}
|
|
809
1551
|
|
|
810
1552
|
export class McsError {
|
|
@@ -827,16 +1569,11 @@ export class McsParameters {
|
|
|
827
1569
|
get bondCompareParameters(): McsBondCompareParameters;
|
|
828
1570
|
set bondCompareParameters(value: McsBondCompareParameters | McsBondCompareParametersOptions);
|
|
829
1571
|
initialSeed: string;
|
|
830
|
-
|
|
831
|
-
|
|
832
|
-
|
|
833
|
-
|
|
834
|
-
|
|
835
|
-
set threshold(value: any);
|
|
836
|
-
get timeout(): number;
|
|
837
|
-
set timeout(value: any);
|
|
838
|
-
get verbose(): boolean;
|
|
839
|
-
set verbose(value: any);
|
|
1572
|
+
maximizeBonds: boolean;
|
|
1573
|
+
storeAll: boolean;
|
|
1574
|
+
threshold: number;
|
|
1575
|
+
timeout: number;
|
|
1576
|
+
verbose: boolean;
|
|
840
1577
|
}
|
|
841
1578
|
|
|
842
1579
|
export class McsResult {
|
|
@@ -878,10 +1615,10 @@ export class Mol2ReadParams {
|
|
|
878
1615
|
free(): void;
|
|
879
1616
|
[Symbol.dispose](): void;
|
|
880
1617
|
constructor(sanitize?: boolean, remove_hs?: boolean, variant?: Mol2Type, cleanup_substructures?: boolean);
|
|
881
|
-
|
|
882
|
-
|
|
883
|
-
|
|
884
|
-
|
|
1618
|
+
cleanupSubstructures: boolean;
|
|
1619
|
+
removeHs: boolean;
|
|
1620
|
+
sanitize: boolean;
|
|
1621
|
+
variant: Mol2Type;
|
|
885
1622
|
}
|
|
886
1623
|
|
|
887
1624
|
export enum Mol2Type {
|
|
@@ -892,13 +1629,13 @@ export class MolBlockWriteParams {
|
|
|
892
1629
|
free(): void;
|
|
893
1630
|
[Symbol.dispose](): void;
|
|
894
1631
|
constructor(format?: SdfFormat, force_2d?: boolean, include_stereo?: boolean, kekulize?: boolean, precision?: number, coordinate_selection?: MolCoordinateSelection, include_coordinates?: boolean);
|
|
895
|
-
|
|
896
|
-
|
|
897
|
-
|
|
898
|
-
|
|
899
|
-
|
|
900
|
-
|
|
901
|
-
|
|
1632
|
+
coordinateSelection: MolCoordinateSelection;
|
|
1633
|
+
force2d: boolean;
|
|
1634
|
+
format: SdfFormat;
|
|
1635
|
+
includeCoordinates: boolean;
|
|
1636
|
+
includeStereo: boolean;
|
|
1637
|
+
kekulize: boolean;
|
|
1638
|
+
precision: number;
|
|
902
1639
|
}
|
|
903
1640
|
|
|
904
1641
|
export class MolCoordinateSelection {
|
|
@@ -955,26 +1692,37 @@ export class Molecule {
|
|
|
955
1692
|
private constructor();
|
|
956
1693
|
free(): void;
|
|
957
1694
|
[Symbol.dispose](): void;
|
|
1695
|
+
add3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): number;
|
|
1696
|
+
add3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
|
|
958
1697
|
addHydrogensWithParams(params: AddHsParams): void;
|
|
959
|
-
addHydrogens(): void;
|
|
1698
|
+
addHydrogens(params?: AddHsParams | AddHsParamsOptions): void;
|
|
960
1699
|
assignAromaticityWithParams(params: AromaticityParams): void;
|
|
961
|
-
assignAromaticity(): void;
|
|
1700
|
+
assignAromaticity(params?: AromaticityParams | AromaticityParamsOptions): void;
|
|
1701
|
+
assignChiralTagsFromStructureWithParams(params: StructureTagParams): void;
|
|
1702
|
+
assignChiralTagsFromStructure(params?: StructureTagParams | StructureTagParamsOptions): void;
|
|
1703
|
+
assignCipLabelsWithOptions(options: CipLabelOptions): void;
|
|
1704
|
+
assignCipLabels(options?: CipLabelOptions | CipLabelOptionsOptions): void;
|
|
962
1705
|
assignRadicals(): void;
|
|
963
1706
|
assignRingFamiliesWithParams(params: RingSearchParams): void;
|
|
964
|
-
assignRingFamilies(): void;
|
|
1707
|
+
assignRingFamilies(params?: RingSearchParams | RingSearchParamsOptions): void;
|
|
965
1708
|
assignRings(): void;
|
|
966
1709
|
assignValenceWithParams(params: ValenceParams): void;
|
|
967
|
-
assignValence(): void;
|
|
1710
|
+
assignValence(params?: ValenceParams | ValenceParamsOptions): void;
|
|
1711
|
+
atomMetadata(recalculate?: boolean): AtomMetadata[];
|
|
968
1712
|
atomPropertyString(id: number, key: string): string | null;
|
|
969
1713
|
/**
|
|
970
1714
|
* Read typed user metadata; a missing key returns null.
|
|
971
1715
|
*/
|
|
972
1716
|
atomProperty(atom: number, key: string): boolean | number | string | number[] | string[] | null;
|
|
1717
|
+
atom(index: number): Atom | null;
|
|
973
1718
|
/**
|
|
974
1719
|
* Returns atomic numbers in molecule atom order.
|
|
975
1720
|
*/
|
|
976
1721
|
atomicNumbers(): Uint8Array;
|
|
1722
|
+
atoms(): Atom[];
|
|
977
1723
|
bondPropertyString(id: number, key: string): string | null;
|
|
1724
|
+
bond(index: number): Bond | null;
|
|
1725
|
+
bonds(): Bond[];
|
|
978
1726
|
chi0NWithParams(force: boolean): number;
|
|
979
1727
|
chi0N(): number;
|
|
980
1728
|
chi0VWithParams(force: boolean): number;
|
|
@@ -1001,33 +1749,33 @@ export class Molecule {
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1001
1749
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chiNN(order: number): number;
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1002
1750
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chiNVWithParams(order: number, force: boolean): number;
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1003
1751
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chiNV(order: number): number;
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1752
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+
cipComputed(): boolean;
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1753
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+
clear3dConformers(): void;
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1754
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+
conformers3d(): Conformer3D[];
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1004
1755
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/**
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1005
1756
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* Returns the first 2D conformer as a flattened `[x0, y0, ...]` array.
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1006
1757
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*/
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1007
1758
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coordinates2d(): Float64Array;
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1008
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-
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1009
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-
* Returns a 3D conformer as a flattened `[x0, y0, z0, ...]` array.
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1010
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-
*/
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1011
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-
coordinates3d(conformer_id: number): Float64Array;
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1759
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+
coordinates3d(conformer_id?: number): Float64Array;
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1012
1760
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crippenDescriptorsWithParams(include_hydrogens: boolean, force: boolean): CrippenTotals;
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1013
1761
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crippenDescriptors(): CrippenTotals;
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1014
1762
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detectChemistryProblemsWithParams(params: SanitizeParams): ChemistryProblemReport;
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1015
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-
detectChemistryProblems(): ChemistryProblemReport;
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1763
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+
detectChemistryProblems(params?: SanitizeParams | SanitizeParamsOptions): ChemistryProblemReport;
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1016
1764
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distanceMatrix3dWithParams(params: DistanceMatrix3dParams): DenseMatrix;
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1017
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-
distanceMatrix3d(): DenseMatrix;
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1765
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+
distanceMatrix3d(params?: DistanceMatrix3dParams | DistanceMatrix3dParamsOptions): DenseMatrix;
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1018
1766
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distanceMatrixWithParams(params: DistanceMatrixParams): DenseMatrix;
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1019
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-
distanceMatrix(): DenseMatrix;
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1767
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+
distanceMatrix(params?: DistanceMatrixParams | DistanceMatrixParamsOptions): DenseMatrix;
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1020
1768
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exactMolecularWeightWithParams(only_heavy: boolean): number;
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1021
1769
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exactMolecularWeight(): number;
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1022
1770
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findChiralCenters(include_unassigned?: boolean): Array<[number, string]>;
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1023
1771
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fingerprintAtomPairCountWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
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1024
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-
fingerprintAtomPairCount(): SparseCountFingerprint32;
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1772
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+
fingerprintAtomPairCount(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): SparseCountFingerprint32;
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1025
1773
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fingerprintAtomPairSparseCountWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint;
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1026
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-
fingerprintAtomPairSparseCount(): SparseCountFingerprint;
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1774
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+
fingerprintAtomPairSparseCount(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): SparseCountFingerprint;
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1027
1775
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fingerprintAtomPairSparseWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseBitFingerprint;
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1028
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-
fingerprintAtomPairSparse(): SparseBitFingerprint;
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1776
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+
fingerprintAtomPairSparse(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): SparseBitFingerprint;
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1029
1777
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fingerprintAtomPairWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): Fingerprint;
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1030
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-
fingerprintAtomPair(): Fingerprint;
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1778
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+
fingerprintAtomPair(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): Fingerprint;
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1031
1779
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fingerprintAvalonWithParams(params: AvalonFingerprintParams): Fingerprint;
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1032
1780
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fingerprintAvalon(params?: AvalonFingerprintParams | AvalonFingerprintOptions): Fingerprint;
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1033
1781
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fingerprintLayeredWithOutputWithParams(params: LayeredFingerprintParams): LayeredFingerprintResult;
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@@ -1036,67 +1784,70 @@ export class Molecule {
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1036
1784
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fingerprintLayered(params?: LayeredFingerprintParams | LayeredFingerprintOptions): Fingerprint;
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1037
1785
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fingerprintMaccsRaw(): Fingerprint;
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1038
1786
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fingerprintMaccsWithParams(params: MaccsFingerprintParams): Fingerprint;
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1039
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-
fingerprintMaccs(): Fingerprint;
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1787
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+
fingerprintMaccs(params?: MaccsFingerprintParams | MaccsFingerprintParamsOptions): Fingerprint;
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1040
1788
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fingerprintMorganCountWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
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1041
1789
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fingerprintMorganCountWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
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1042
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-
fingerprintMorganCount(): SparseCountFingerprint32;
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1790
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+
fingerprintMorganCount(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): SparseCountFingerprint32;
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1043
1791
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fingerprintMorganSparseCountWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint;
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1044
1792
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fingerprintMorganSparseCountWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint;
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1045
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-
fingerprintMorganSparseCount(): SparseCountFingerprint;
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1793
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+
fingerprintMorganSparseCount(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): SparseCountFingerprint;
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1046
1794
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fingerprintMorganSparseWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): SparseBitFingerprint;
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1047
1795
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fingerprintMorganSparseWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseBitFingerprint;
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1048
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-
fingerprintMorganSparse(): SparseBitFingerprint;
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1796
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+
fingerprintMorganSparse(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): SparseBitFingerprint;
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1049
1797
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fingerprintMorganWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): Fingerprint;
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1050
1798
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fingerprintMorganWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): Fingerprint;
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1051
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-
fingerprintMorgan(): Fingerprint;
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1799
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+
fingerprintMorgan(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): Fingerprint;
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1052
1800
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fingerprintPatternWithParams(params: PatternFingerprintParams): Fingerprint;
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1053
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-
fingerprintPattern(): Fingerprint;
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1801
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+
fingerprintPattern(params?: PatternFingerprintParams | PatternFingerprintParamsOptions): Fingerprint;
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1054
1802
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fingerprintTopologicalTorsionCountLegacyWithParams(params: LegacyTopologicalTorsionParams): SparseCountFingerprint;
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1055
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-
fingerprintTopologicalTorsionCountLegacy(): SparseCountFingerprint;
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1803
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+
fingerprintTopologicalTorsionCountLegacy(params?: LegacyTopologicalTorsionParams | LegacyTopologicalTorsionParamsOptions): SparseCountFingerprint;
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1056
1804
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fingerprintTopologicalTorsionCountWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
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1057
1805
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fingerprintTopologicalTorsionCountWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
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1058
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-
fingerprintTopologicalTorsionCount(): SparseCountFingerprint32;
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1806
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+
fingerprintTopologicalTorsionCount(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): SparseCountFingerprint32;
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1059
1807
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fingerprintTopologicalTorsionLegacyWithParams(params: LegacyTopologicalTorsionParams): Fingerprint;
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1060
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-
fingerprintTopologicalTorsionLegacy(): Fingerprint;
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1808
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+
fingerprintTopologicalTorsionLegacy(params?: LegacyTopologicalTorsionParams | LegacyTopologicalTorsionParamsOptions): Fingerprint;
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1061
1809
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fingerprintTopologicalTorsionSparseCountLegacyWithParams(params: LegacyTopologicalTorsionParams): SparseCountFingerprint;
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1062
|
-
fingerprintTopologicalTorsionSparseCountLegacy(): SparseCountFingerprint;
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1810
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+
fingerprintTopologicalTorsionSparseCountLegacy(params?: LegacyTopologicalTorsionParams | LegacyTopologicalTorsionParamsOptions): SparseCountFingerprint;
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1063
1811
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fingerprintTopologicalTorsionSparseCountWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint;
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1064
1812
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fingerprintTopologicalTorsionSparseCountWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint;
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1065
|
-
fingerprintTopologicalTorsionSparseCount(): SparseCountFingerprint;
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1813
|
+
fingerprintTopologicalTorsionSparseCount(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): SparseCountFingerprint;
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1066
1814
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fingerprintTopologicalTorsionSparseWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): SparseBitFingerprint;
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1067
1815
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fingerprintTopologicalTorsionSparseWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseBitFingerprint;
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1068
|
-
fingerprintTopologicalTorsionSparse(): SparseBitFingerprint;
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1816
|
+
fingerprintTopologicalTorsionSparse(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): SparseBitFingerprint;
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1069
1817
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fingerprintTopologicalTorsionWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): Fingerprint;
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1070
1818
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fingerprintTopologicalTorsionWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): Fingerprint;
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1071
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-
fingerprintTopologicalTorsion(): Fingerprint;
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1819
|
+
fingerprintTopologicalTorsion(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): Fingerprint;
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1072
1820
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fingerprintTopologicalWithOutputWithParams(params: TopologicalFingerprintParams, request: TopologicalFingerprintOutputRequest): TopologicalFingerprintResult;
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1073
|
-
fingerprintTopologicalWithOutput(): TopologicalFingerprintResult;
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1821
|
+
fingerprintTopologicalWithOutput(params?: TopologicalFingerprintParams | TopologicalFingerprintParamsOptions, request?: TopologicalFingerprintOutputRequest | TopologicalFingerprintOutputRequestOptions): TopologicalFingerprintResult;
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1074
1822
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fingerprintTopologicalWithParams(params: TopologicalFingerprintParams): Fingerprint;
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1075
|
-
fingerprintTopological(): Fingerprint;
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1823
|
+
fingerprintTopological(params?: TopologicalFingerprintParams | TopologicalFingerprintParamsOptions): Fingerprint;
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1076
1824
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fractionCsp3(): number;
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1077
1825
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/**
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1078
1826
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* Sanitized components in source order, including conformers; self is unchanged.
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1079
1827
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*/
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1080
1828
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fragments(): Molecule[];
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1081
1829
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static fromMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
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1082
|
-
static fromMol2(text: string): Molecule;
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1830
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+
static fromMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
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1083
1831
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static fromMolWithParams(text: string, params: SdfReadParams): Molecule;
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1084
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-
static fromMol(text: string): Molecule;
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1832
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+
static fromMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
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1833
|
+
static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): Molecule;
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1085
1834
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static fromSdfWithParams(text: string, params: SdfReadParams): Molecule;
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1086
|
-
static fromSdf(text: string): Molecule;
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|
1835
|
+
static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
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1087
1836
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static fromSmilesWithParams(smiles: string, params: SmilesParseParams): Molecule;
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1088
1837
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static fromSmilesWithSanitize(smiles: string, sanitize: boolean): Molecule;
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1089
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-
static fromSmiles(smiles: string): Molecule;
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|
1838
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+
static fromSmiles(smiles: string, params?: SmilesParseParams | SmilesParseParamsOptions): Molecule;
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1090
1839
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static fromXyzBlock(text: string): Molecule;
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1091
1840
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hallKierAlphaWithContributions(): [number, Float64Array];
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1092
1841
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hallKierAlpha(): number;
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|
1842
|
+
has2dCoordinates(): boolean;
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1093
1843
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hasSubstructMatchWithParams(query: QueryGraph, params: SubstructMatchParams): boolean;
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1094
1844
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hasSubstructMatch(query: QueryGraph, params?: SubstructMatchParams | SubstructMatchOptions): boolean;
|
|
1845
|
+
hasValenceViolation(atom_id: number): boolean;
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|
1095
1846
|
kappa1(): number;
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1096
1847
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kappa2(): number;
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1097
1848
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kappa3(): number;
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1098
1849
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kekulizeBondsWithParams(params: KekulizeParams): void;
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|
1099
|
-
kekulizeBonds(): void;
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|
1850
|
+
kekulizeBonds(params?: KekulizeParams | KekulizeParamsOptions): void;
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|
1100
1851
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labuteAsaContributionsWithParams(include_hydrogens: boolean, force: boolean): LabuteAsaContributions;
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1101
1852
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labuteAsaContributions(): LabuteAsaContributions;
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1102
1853
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labuteAsaWithParams(include_hydrogens: boolean, force: boolean): number;
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@@ -1168,7 +1919,11 @@ export class Molecule {
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|
1168
1919
|
numSaturatedRings(): number;
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|
1169
1920
|
numSpiroAtoms(): number;
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|
1170
1921
|
numUnspecifiedAtomStereoCenters(): number;
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|
1922
|
+
perceiveStereochemistry(): void;
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|
1171
1923
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phi(): number;
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|
1924
|
+
potentialStereoWithParams(params: PotentialStereoParams): PotentialStereoResult;
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|
1925
|
+
potentialStereo(params?: PotentialStereoParams | PotentialStereoParamsOptions): PotentialStereoResult;
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|
1926
|
+
properties(): MoleculeProperties;
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|
1172
1927
|
/**
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|
1173
1928
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* Returns user/computed property names in stable source insertion order.
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1174
1929
|
*/
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@@ -1178,20 +1933,21 @@ export class Molecule {
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|
1178
1933
|
* Wrong value kinds and invalid UTF-8 propagate as binding errors.
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|
1179
1934
|
*/
|
|
1180
1935
|
propertyOrEmpty(key: string): string;
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|
1936
|
+
property(key: string): PropertyValue | null;
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1181
1937
|
qed(): number;
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1182
1938
|
static readMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
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1183
|
-
static readMol2(text: string): Molecule;
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|
1939
|
+
static readMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
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1184
1940
|
static readMolWithParams(text: string, params: SdfReadParams): Molecule;
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|
1185
|
-
static readMol(text: string): Molecule;
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|
1941
|
+
static readMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
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|
1186
1942
|
static readSdfWithParams(text: string, params: SdfReadParams): Molecule;
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|
1187
|
-
static readSdf(text: string): Molecule;
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|
1943
|
+
static readSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
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|
1188
1944
|
static readXyz(text: string): Molecule;
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|
1189
1945
|
removeHydrogensWithParams(params: RemoveHsParams): void;
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|
1190
|
-
removeHydrogens(): void;
|
|
1946
|
+
removeHydrogens(params?: RemoveHsParams | RemoveHsParamsOptions): void;
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|
1191
1947
|
sanitizeWithParams(params: SanitizeParams): Molecule;
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|
1192
1948
|
sanitizeWithParams_(params: SanitizeParams): void;
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|
1193
|
-
sanitize(): Molecule;
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|
1194
|
-
sanitize_(): void;
|
|
1949
|
+
sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
|
|
1950
|
+
sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
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|
1195
1951
|
/**
|
|
1196
1952
|
* Returns SDF data-field names in their source order, including duplicates.
|
|
1197
1953
|
*/
|
|
@@ -1200,10 +1956,18 @@ export class Molecule {
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|
1200
1956
|
* Returns the first SDF data-field value with `name`, or an empty string.
|
|
1201
1957
|
*/
|
|
1202
1958
|
sdfDataFieldOrEmpty(name: string): string;
|
|
1959
|
+
set2dCoordinatesWithParams(coordinates: number[][], params: Coordinate2DInputParams): void;
|
|
1960
|
+
set2dCoordinates(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): void;
|
|
1961
|
+
set3dCoordinatesWithParams(coordinates: number[][], params: Replace3DCoordinatesParams): void;
|
|
1962
|
+
set3dCoordinates(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): void;
|
|
1963
|
+
setAtomPositionWithParams(atom: number, position: [number, number, number], params: AtomPositionParams): void;
|
|
1964
|
+
setAtomPosition(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): void;
|
|
1203
1965
|
/**
|
|
1204
1966
|
* Set metadata in place; COW keeps other molecule copies unchanged.
|
|
1205
1967
|
*/
|
|
1206
1968
|
setAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): void;
|
|
1969
|
+
setOnly3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): number;
|
|
1970
|
+
setOnly3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
|
|
1207
1971
|
slogpVsa10(): number;
|
|
1208
1972
|
slogpVsa11(): number;
|
|
1209
1973
|
slogpVsa12(): number;
|
|
@@ -1235,44 +1999,75 @@ export class Molecule {
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|
|
1235
1999
|
substructMatchesCompiled(query: CompiledQuery): MatchResult[];
|
|
1236
2000
|
substructMatchesWithParams(query: QueryGraph, params: SubstructMatchParams): MatchResult[];
|
|
1237
2001
|
substructMatches(query: QueryGraph, params?: SubstructMatchParams | SubstructMatchOptions): MatchResult[];
|
|
2002
|
+
tetrahedralStereo(): TetrahedralStereo[];
|
|
2003
|
+
toBuilder(): MoleculeBuilder;
|
|
2004
|
+
toCxSmartsWithParams(params: SmartsWriteParams): string;
|
|
2005
|
+
toCxSmarts(params?: SmartsWriteParams | SmartsWriteParamsOptions): string;
|
|
2006
|
+
toCxSmilesWithParams(params: CxSmilesWriteParams): string;
|
|
2007
|
+
toCxSmiles(params?: CxSmilesWriteParams | CxSmilesWriteParamsOptions): string;
|
|
2008
|
+
toFragmentCxSmilesWithParams(params: FragmentCxSmilesWriteParams): string;
|
|
2009
|
+
toFragmentCxSmiles(atoms: number[], params?: FragmentCxSmilesWriteParams | FragmentCxSmilesWriteParamsOptions): string;
|
|
2010
|
+
toFragmentSmilesWithParams(params: FragmentSmilesWriteParams): string;
|
|
2011
|
+
toFragmentSmiles(atoms: number[], params?: FragmentSmilesWriteParams | FragmentSmilesWriteParamsOptions): string;
|
|
1238
2012
|
toMolWithParams(params: MolBlockWriteParams): string;
|
|
1239
|
-
toMol(): string;
|
|
2013
|
+
toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
2014
|
+
toRandomSmilesWithParams(count: number, seed: number, params: RandomSmilesWriteParams): string[];
|
|
2015
|
+
toRandomSmiles(count: number, seed: number, params?: RandomSmilesWriteParams | RandomSmilesWriteParamsOptions): string[];
|
|
1240
2016
|
toSdf2dWithParams(params: MolBlockWriteParams): string;
|
|
1241
|
-
toSdf2d(): string;
|
|
2017
|
+
toSdf2d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1242
2018
|
toSdf3dWithParams(params: MolBlockWriteParams): string;
|
|
1243
|
-
toSdf3d(): string;
|
|
2019
|
+
toSdf3d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1244
2020
|
toSdfWithParams(params: MolBlockWriteParams): string;
|
|
1245
|
-
toSdf(): string;
|
|
1246
|
-
|
|
2021
|
+
toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
2022
|
+
toSmartsWithParams(params: SmartsWriteParams): string;
|
|
2023
|
+
toSmarts(params?: SmartsWriteParams | SmartsWriteParamsOptions): string;
|
|
2024
|
+
toSmilesWithParams(params: SmilesWriteParams): string;
|
|
2025
|
+
toSmiles(params?: SmilesWriteParams | SmilesWriteParamsOptions): string;
|
|
1247
2026
|
toXyzWithParams(params: XyzWriteParams): string;
|
|
1248
|
-
toXyz(): string;
|
|
2027
|
+
toXyz(params?: XyzWriteParams | XyzWriteParamsOptions): string;
|
|
1249
2028
|
topologicalTorsionIdsWithParams(torsion_atom_count: number): bigint[];
|
|
1250
2029
|
topologicalTorsionIds(): bigint[];
|
|
1251
2030
|
topologicalTorsionPathScore(path: number[] | Uint32Array, size: number, atom_codes?: number[] | Uint32Array | null): bigint;
|
|
2031
|
+
topology(): TopologyBlock;
|
|
1252
2032
|
totalAtomCount(): number;
|
|
1253
2033
|
tpsaWithParams(include_sulfur_phosphorus: boolean, force: boolean): number;
|
|
1254
2034
|
tpsa(): number;
|
|
2035
|
+
with2dCoordinateBlockWithParams(coordinates: number[][], params: Coordinate2DInputParams): Molecule;
|
|
2036
|
+
with2dCoordinateBlock(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): Molecule;
|
|
2037
|
+
with3dCoordinatesWithParams(coordinates: number[][], params: Replace3DCoordinatesParams): Molecule;
|
|
2038
|
+
with3dCoordinates(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): Molecule;
|
|
2039
|
+
withAdded3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
|
|
2040
|
+
withAdded3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
|
|
1255
2041
|
withAssignedAromaticityWithParams(params: AromaticityParams): Molecule;
|
|
1256
|
-
withAssignedAromaticity(): Molecule;
|
|
2042
|
+
withAssignedAromaticity(params?: AromaticityParams | AromaticityParamsOptions): Molecule;
|
|
1257
2043
|
withAssignedRadicals(): Molecule;
|
|
1258
2044
|
withAssignedRingFamiliesWithParams(params: RingSearchParams): Molecule;
|
|
1259
|
-
withAssignedRingFamilies(): Molecule;
|
|
2045
|
+
withAssignedRingFamilies(params?: RingSearchParams | RingSearchParamsOptions): Molecule;
|
|
1260
2046
|
withAssignedRings(): Molecule;
|
|
1261
2047
|
withAssignedValenceWithParams(params: ValenceParams): Molecule;
|
|
1262
|
-
withAssignedValence(): Molecule;
|
|
2048
|
+
withAssignedValence(params?: ValenceParams | ValenceParamsOptions): Molecule;
|
|
1263
2049
|
withAtomPairAtomCode(atom_id: number, branch_subtract?: number, include_chirality?: boolean, use_legacy_stereo_perception?: boolean): AtomPairAtomCodeResult;
|
|
2050
|
+
withAtomPositionWithParams(atom: number, position: [number, number, number], params: AtomPositionParams): Molecule;
|
|
2051
|
+
withAtomPosition(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): Molecule;
|
|
1264
2052
|
/**
|
|
1265
2053
|
* Return a new molecule; the receiver and its shared copies are unchanged.
|
|
1266
2054
|
*/
|
|
1267
2055
|
withAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): Molecule;
|
|
2056
|
+
withChiralTagsFromStructureWithParams(params: StructureTagParams): Molecule;
|
|
2057
|
+
withChiralTagsFromStructure(params?: StructureTagParams | StructureTagParamsOptions): Molecule;
|
|
2058
|
+
withCipLabelsWithOptions(options: CipLabelOptions): Molecule;
|
|
2059
|
+
withCipLabels(options?: CipLabelOptions | CipLabelOptionsOptions): Molecule;
|
|
2060
|
+
withCleared3dConformers(): Molecule;
|
|
1268
2061
|
withHydrogensWithParams(params: AddHsParams): Molecule;
|
|
1269
|
-
withHydrogens(): Molecule;
|
|
2062
|
+
withHydrogens(params?: AddHsParams | AddHsParamsOptions): Molecule;
|
|
1270
2063
|
withKekulizedBondsWithParams(params: KekulizeParams): Molecule;
|
|
1271
|
-
withKekulizedBonds(): Molecule;
|
|
2064
|
+
withKekulizedBonds(params?: KekulizeParams | KekulizeParamsOptions): Molecule;
|
|
1272
2065
|
/**
|
|
1273
2066
|
* Returns a molecule with its name replaced.
|
|
1274
2067
|
*/
|
|
1275
2068
|
withName(name: string): Molecule;
|
|
2069
|
+
withOnly3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
|
|
2070
|
+
withOnly3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
|
|
1276
2071
|
/**
|
|
1277
2072
|
* Returns a molecule with a string property replaced or inserted.
|
|
1278
2073
|
*/
|
|
@@ -1282,15 +2077,15 @@ export class Molecule {
|
|
|
1282
2077
|
*/
|
|
1283
2078
|
withSdfDataField(key: string, value: string): Molecule;
|
|
1284
2079
|
withoutHydrogensWithParams(params: RemoveHsParams): Molecule;
|
|
1285
|
-
withoutHydrogens(): Molecule;
|
|
2080
|
+
withoutHydrogens(params?: RemoveHsParams | RemoveHsParamsOptions): Molecule;
|
|
1286
2081
|
writeMolWithParams(path: string, params: MolBlockWriteParams): void;
|
|
1287
|
-
writeMol(path: string): void;
|
|
2082
|
+
writeMol(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
|
|
1288
2083
|
writeSdfFilesWithParams(directory: string, file_name: string | null, params: MolBlockWriteParams): string;
|
|
1289
|
-
writeSdfFiles(directory: string, file_name: string | null): string;
|
|
2084
|
+
writeSdfFiles(directory: string, file_name: string | null, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1290
2085
|
writeSdfWithParams(path: string, params: MolBlockWriteParams): void;
|
|
1291
|
-
writeSdf(path: string): void;
|
|
2086
|
+
writeSdf(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
|
|
1292
2087
|
writeXyzWithParams(path: string, params: XyzWriteParams): void;
|
|
1293
|
-
writeXyz(path: string): void;
|
|
2088
|
+
writeXyz(path: string, params?: XyzWriteParams | XyzWriteParamsOptions): void;
|
|
1294
2089
|
}
|
|
1295
2090
|
|
|
1296
2091
|
export class MoleculeBatch {
|
|
@@ -1300,33 +2095,35 @@ export class MoleculeBatch {
|
|
|
1300
2095
|
errorMode(): BatchErrorMode;
|
|
1301
2096
|
errors(): BatchError[];
|
|
1302
2097
|
fingerprintAtomPairCountListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (SparseCountFingerprint32 | null)[];
|
|
1303
|
-
fingerprintAtomPairCountList(): (SparseCountFingerprint32 | null)[];
|
|
2098
|
+
fingerprintAtomPairCountList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (SparseCountFingerprint32 | null)[];
|
|
1304
2099
|
fingerprintAtomPairListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
|
|
1305
|
-
fingerprintAtomPairList(): (Fingerprint | null)[];
|
|
2100
|
+
fingerprintAtomPairList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
|
|
1306
2101
|
fingerprintAtomPairSparseBitsListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (SparseBitFingerprint | null)[];
|
|
1307
|
-
fingerprintAtomPairSparseBitsList(): (SparseBitFingerprint | null)[];
|
|
2102
|
+
fingerprintAtomPairSparseBitsList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (SparseBitFingerprint | null)[];
|
|
1308
2103
|
fingerprintAtomPairSparseCountListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (SparseCountFingerprint | null)[];
|
|
1309
|
-
fingerprintAtomPairSparseCountList(): (SparseCountFingerprint | null)[];
|
|
2104
|
+
fingerprintAtomPairSparseCountList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (SparseCountFingerprint | null)[];
|
|
1310
2105
|
fingerprintAtomPairWithOutputListWithParams(options: AtomPairFingerprintParams, collect_additional_output: boolean, params: BatchQueryParams): (BatchFingerprintOutput | null)[];
|
|
1311
|
-
fingerprintAtomPairWithOutputList(): (BatchFingerprintOutput | null)[];
|
|
2106
|
+
fingerprintAtomPairWithOutputList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (BatchFingerprintOutput | null)[];
|
|
1312
2107
|
fingerprintLayeredListWithParams(options: LayeredFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
|
|
1313
|
-
fingerprintLayeredList(): (Fingerprint | null)[];
|
|
2108
|
+
fingerprintLayeredList(options?: LayeredFingerprintParams | LayeredFingerprintOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
|
|
1314
2109
|
fingerprintLayeredWithOutputListWithParams(options: LayeredFingerprintParams, params: BatchQueryParams): (LayeredFingerprintResult | null)[];
|
|
1315
|
-
fingerprintLayeredWithOutputList(): (LayeredFingerprintResult | null)[];
|
|
2110
|
+
fingerprintLayeredWithOutputList(options?: LayeredFingerprintParams | LayeredFingerprintOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (LayeredFingerprintResult | null)[];
|
|
1316
2111
|
fingerprintMorganListWithGeneratorParams(options: MorganParams, atom_invariants: MorganAtomInvariantsGenerator | null, bond_invariants: MorganBondInvariantsGenerator | null, call: MorganCallParams, params: BatchQueryParams): (Fingerprint | null)[];
|
|
1317
2112
|
fingerprintMorganListWithParams(options: MorganFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
|
|
1318
|
-
fingerprintMorganList(): (Fingerprint | null)[];
|
|
2113
|
+
fingerprintMorganList(options?: MorganFingerprintParams | MorganFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
|
|
1319
2114
|
fingerprintMorganWithOutputListWithGeneratorParams(options: MorganParams, atom_invariants: MorganAtomInvariantsGenerator | null, bond_invariants: MorganBondInvariantsGenerator | null, call: MorganCallParams, collect_additional_output: boolean, params: BatchQueryParams): (BatchFingerprintOutput | null)[];
|
|
1320
2115
|
fingerprintMorganWithOutputListWithParams(options: MorganFingerprintParams, collect_additional_output: boolean, params: BatchQueryParams): (BatchFingerprintOutput | null)[];
|
|
1321
|
-
fingerprintMorganWithOutputList(): (BatchFingerprintOutput | null)[];
|
|
2116
|
+
fingerprintMorganWithOutputList(options?: MorganFingerprintParams | MorganFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (BatchFingerprintOutput | null)[];
|
|
1322
2117
|
fingerprintPatternListWithParams(options: PatternFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
|
|
1323
|
-
fingerprintPatternList(): (Fingerprint | null)[];
|
|
2118
|
+
fingerprintPatternList(options?: PatternFingerprintParams | PatternFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
|
|
2119
|
+
fingerprintTopologicalTorsionListWithParams(options: TopologicalTorsionFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
|
|
2120
|
+
fingerprintTopologicalTorsionList(options?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
|
|
1324
2121
|
static fromDatasetIndices(dataset: SdfDataset, indices: number[] | Uint32Array, error_mode: BatchErrorMode): MoleculeBatch;
|
|
1325
2122
|
static fromRecords(records: BatchRecord[], mode: BatchErrorMode): MoleculeBatch;
|
|
1326
2123
|
static fromSdfRecordsWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null): MoleculeBatch;
|
|
1327
|
-
static fromSdfRecords(text: string): MoleculeBatch;
|
|
2124
|
+
static fromSdfRecords(text: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
|
|
1328
2125
|
static fromSmilesListWithParams(smiles: string[], parse: SmilesParseParams, params: BatchParams): MoleculeBatch;
|
|
1329
|
-
static fromSmilesList(smiles: string[]): MoleculeBatch;
|
|
2126
|
+
static fromSmilesList(smiles: string[], parse?: SmilesParseParams | SmilesParseParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1330
2127
|
get(index: number): BatchRecord | null;
|
|
1331
2128
|
invalidCount(): number;
|
|
1332
2129
|
invalidMask(): boolean[];
|
|
@@ -1335,28 +2132,59 @@ export class MoleculeBatch {
|
|
|
1335
2132
|
parallelJobs(): number | null;
|
|
1336
2133
|
progressBar(): boolean | null;
|
|
1337
2134
|
static readSdfWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null, progress_bar: boolean): MoleculeBatch;
|
|
1338
|
-
static readSdf(path: string): MoleculeBatch;
|
|
2135
|
+
static readSdf(path: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
|
|
1339
2136
|
records(): BatchRecord[];
|
|
1340
2137
|
sanitizeWithParams(options: SanitizeParams, params: BatchParams): MoleculeBatch;
|
|
1341
|
-
sanitize(): MoleculeBatch;
|
|
2138
|
+
sanitize(options?: SanitizeParams | SanitizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1342
2139
|
toList(): (Molecule | null)[];
|
|
1343
2140
|
toSmilesListWithParams(options: SmilesWriteParams, params: BatchQueryParams): (string | null)[];
|
|
1344
|
-
toSmilesList(): (string | null)[];
|
|
2141
|
+
toSmilesList(options?: SmilesWriteParams | SmilesWriteParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (string | null)[];
|
|
1345
2142
|
validCount(): number;
|
|
1346
2143
|
validMask(): boolean[];
|
|
1347
2144
|
withHydrogensWithParams(options: AddHsParams, params: BatchParams): MoleculeBatch;
|
|
1348
|
-
withHydrogens(): MoleculeBatch;
|
|
2145
|
+
withHydrogens(options?: AddHsParams | AddHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1349
2146
|
withKekulizedBondsWithParams(options: KekulizeParams, params: BatchParams): MoleculeBatch;
|
|
1350
|
-
withKekulizedBonds(): MoleculeBatch;
|
|
2147
|
+
withKekulizedBonds(options?: KekulizeParams | KekulizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1351
2148
|
withParallelJobs(n_jobs: number | null): MoleculeBatch;
|
|
1352
2149
|
withProgressBar(progress_bar: boolean | null): MoleculeBatch;
|
|
1353
2150
|
withValidRecords(): MoleculeBatch;
|
|
1354
2151
|
withoutHydrogensWithParams(options: RemoveHsParams, params: BatchParams): MoleculeBatch;
|
|
1355
|
-
withoutHydrogens(): MoleculeBatch;
|
|
2152
|
+
withoutHydrogens(options?: RemoveHsParams | RemoveHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1356
2153
|
writeSdfFilesWithParams(directory: string, params: BatchExportParams, filenames: (string | null)[] | null, report_path: string | null): BatchExportReport;
|
|
1357
|
-
writeSdfFiles(path: string): BatchExportReport;
|
|
2154
|
+
writeSdfFiles(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
|
|
1358
2155
|
writeSdfWithParams(path: string, params: BatchExportParams, report_path: string | null): BatchExportReport;
|
|
1359
|
-
writeSdf(path: string): BatchExportReport;
|
|
2156
|
+
writeSdf(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
|
|
2157
|
+
}
|
|
2158
|
+
|
|
2159
|
+
export class MoleculeBuilder {
|
|
2160
|
+
free(): void;
|
|
2161
|
+
[Symbol.dispose](): void;
|
|
2162
|
+
add2dConformer(coordinates: number[][]): number;
|
|
2163
|
+
add3dConformer(coordinates: number[][]): number;
|
|
2164
|
+
addAtom(atom: AtomSpec): number;
|
|
2165
|
+
addBond(bond: BondSpec): number;
|
|
2166
|
+
addStereoGroup(group: StereoGroup): number;
|
|
2167
|
+
addSubstanceGroup(group: SubstanceGroup): number;
|
|
2168
|
+
atoms(): Atom[];
|
|
2169
|
+
bondBetweenAtoms(begin: number, end: number): number | null;
|
|
2170
|
+
bonds(): Bond[];
|
|
2171
|
+
build(): Molecule;
|
|
2172
|
+
coordinates(): CoordinateBlock;
|
|
2173
|
+
degree(atom: number): number;
|
|
2174
|
+
static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): MoleculeBuilder;
|
|
2175
|
+
neighborBonds(atom: number): number[];
|
|
2176
|
+
constructor();
|
|
2177
|
+
properties(): MoleculeProperties;
|
|
2178
|
+
removeBondBetweenAtoms(begin: number, end: number): boolean;
|
|
2179
|
+
set2dCoordinates(coordinates: number[][]): void;
|
|
2180
|
+
setAtomFormalCharge(atom: number, charge: number): void;
|
|
2181
|
+
setBondOrder(bond: number, order: BondOrder | string): void;
|
|
2182
|
+
stereoGroups(): StereoGroup[];
|
|
2183
|
+
substanceGroups(): SubstanceGroup[];
|
|
2184
|
+
withName(name: string): MoleculeBuilder;
|
|
2185
|
+
withProperties(properties: MoleculeProperties): MoleculeBuilder;
|
|
2186
|
+
withProperty(key: string, value: string): MoleculeBuilder;
|
|
2187
|
+
withSdfDataField(key: string, value: string): MoleculeBuilder;
|
|
1360
2188
|
}
|
|
1361
2189
|
|
|
1362
2190
|
export class MoleculeHashError {
|
|
@@ -1371,6 +2199,28 @@ export class MoleculeHashError {
|
|
|
1371
2199
|
readonly message: string;
|
|
1372
2200
|
}
|
|
1373
2201
|
|
|
2202
|
+
export class MoleculeOpSpec {
|
|
2203
|
+
private constructor();
|
|
2204
|
+
free(): void;
|
|
2205
|
+
[Symbol.dispose](): void;
|
|
2206
|
+
readonly access: { read: number; write: number };
|
|
2207
|
+
readonly autoRemap: number;
|
|
2208
|
+
readonly cipState: string;
|
|
2209
|
+
readonly derivedEffects: { recompute: number; preserve: number; invalidate: number; operationDefined: number };
|
|
2210
|
+
readonly domain: string;
|
|
2211
|
+
readonly implFn: string;
|
|
2212
|
+
readonly ioRoundtrip: boolean;
|
|
2213
|
+
readonly kind: string;
|
|
2214
|
+
readonly mayMutate: number;
|
|
2215
|
+
readonly method: string;
|
|
2216
|
+
readonly output: string;
|
|
2217
|
+
readonly parity: ParityPolicy;
|
|
2218
|
+
readonly requiresMapping: string;
|
|
2219
|
+
readonly resultType: string;
|
|
2220
|
+
readonly semanticPreconditions: number;
|
|
2221
|
+
readonly status: FunctionStatus;
|
|
2222
|
+
}
|
|
2223
|
+
|
|
1374
2224
|
export class MoleculeProperties {
|
|
1375
2225
|
private constructor();
|
|
1376
2226
|
free(): void;
|
|
@@ -1397,9 +2247,9 @@ export class MorganBondInvariantsGenerator {
|
|
|
1397
2247
|
free(): void;
|
|
1398
2248
|
[Symbol.dispose](): void;
|
|
1399
2249
|
constructor(use_bond_types?: boolean, include_chirality?: boolean);
|
|
1400
|
-
includeChirality(): boolean;
|
|
1401
2250
|
static new(use_bond_types?: boolean, include_chirality?: boolean): MorganBondInvariantsGenerator;
|
|
1402
|
-
|
|
2251
|
+
includeChirality: boolean;
|
|
2252
|
+
useBondTypes: boolean;
|
|
1403
2253
|
}
|
|
1404
2254
|
|
|
1405
2255
|
export class MorganCallParams {
|
|
@@ -1407,11 +2257,15 @@ export class MorganCallParams {
|
|
|
1407
2257
|
[Symbol.dispose](): void;
|
|
1408
2258
|
constructor(from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number);
|
|
1409
2259
|
static new(from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number): MorganCallParams;
|
|
1410
|
-
|
|
1411
|
-
|
|
1412
|
-
|
|
1413
|
-
|
|
1414
|
-
|
|
2260
|
+
conformerId: number;
|
|
2261
|
+
get customAtomInvariants(): number[] | null;
|
|
2262
|
+
set customAtomInvariants(value: number[] | Uint32Array | null);
|
|
2263
|
+
get customBondInvariants(): number[] | null;
|
|
2264
|
+
set customBondInvariants(value: number[] | Uint32Array | null);
|
|
2265
|
+
get fromAtoms(): number[] | null;
|
|
2266
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
2267
|
+
get ignoreAtoms(): number[] | null;
|
|
2268
|
+
set ignoreAtoms(value: number[] | Uint32Array | null);
|
|
1415
2269
|
}
|
|
1416
2270
|
|
|
1417
2271
|
export class MorganFingerprintGenerator {
|
|
@@ -1433,13 +2287,19 @@ export class MorganFingerprintParams {
|
|
|
1433
2287
|
free(): void;
|
|
1434
2288
|
[Symbol.dispose](): void;
|
|
1435
2289
|
constructor(generator?: MorganParams | null, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, invariants?: MorganInvariants | null);
|
|
1436
|
-
|
|
1437
|
-
|
|
1438
|
-
|
|
1439
|
-
|
|
1440
|
-
|
|
1441
|
-
|
|
1442
|
-
|
|
2290
|
+
conformerId: number;
|
|
2291
|
+
get customAtomInvariants(): number[] | null;
|
|
2292
|
+
set customAtomInvariants(value: number[] | Uint32Array | null);
|
|
2293
|
+
get customBondInvariants(): number[] | null;
|
|
2294
|
+
set customBondInvariants(value: number[] | Uint32Array | null);
|
|
2295
|
+
get fromAtoms(): number[] | null;
|
|
2296
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
2297
|
+
get generator(): MorganParams;
|
|
2298
|
+
set generator(value: MorganParams | null);
|
|
2299
|
+
get ignoreAtoms(): number[] | null;
|
|
2300
|
+
set ignoreAtoms(value: number[] | Uint32Array | null);
|
|
2301
|
+
get invariants(): MorganInvariants;
|
|
2302
|
+
set invariants(value: MorganInvariants | null);
|
|
1443
2303
|
}
|
|
1444
2304
|
|
|
1445
2305
|
export class MorganInvariants {
|
|
@@ -1457,16 +2317,17 @@ export class MorganParams {
|
|
|
1457
2317
|
constructor(radius?: number, include_chirality?: boolean, use_bond_types?: boolean, include_ring_membership?: boolean, only_nonzero_invariants?: boolean, include_redundant_environments?: boolean, fp_size?: number, count_simulation?: boolean, count_bounds?: number[] | Uint32Array | null, bits_per_feature?: number);
|
|
1458
2318
|
toJson(): string;
|
|
1459
2319
|
withJson(json: string): MorganParams;
|
|
1460
|
-
|
|
1461
|
-
|
|
1462
|
-
|
|
1463
|
-
|
|
1464
|
-
|
|
1465
|
-
|
|
1466
|
-
|
|
1467
|
-
|
|
1468
|
-
|
|
1469
|
-
|
|
2320
|
+
bitsPerFeature: number;
|
|
2321
|
+
get countBounds(): number[];
|
|
2322
|
+
set countBounds(value: number[] | Uint32Array | null);
|
|
2323
|
+
countSimulation: boolean;
|
|
2324
|
+
fpSize: number;
|
|
2325
|
+
includeChirality: boolean;
|
|
2326
|
+
includeRedundantEnvironments: boolean;
|
|
2327
|
+
includeRingMembership: boolean;
|
|
2328
|
+
onlyNonzeroInvariants: boolean;
|
|
2329
|
+
radius: number;
|
|
2330
|
+
useBondTypes: boolean;
|
|
1470
2331
|
}
|
|
1471
2332
|
|
|
1472
2333
|
export class MorganReadError {
|
|
@@ -1503,6 +2364,40 @@ export class MorganSettings {
|
|
|
1503
2364
|
radius: number;
|
|
1504
2365
|
}
|
|
1505
2366
|
|
|
2367
|
+
export class OperationError {
|
|
2368
|
+
private constructor();
|
|
2369
|
+
free(): void;
|
|
2370
|
+
[Symbol.dispose](): void;
|
|
2371
|
+
readonly cause: Error | null;
|
|
2372
|
+
readonly domain: string;
|
|
2373
|
+
readonly kind: string;
|
|
2374
|
+
readonly message: string;
|
|
2375
|
+
}
|
|
2376
|
+
|
|
2377
|
+
export class OperationInvariantEntry {
|
|
2378
|
+
private constructor();
|
|
2379
|
+
free(): void;
|
|
2380
|
+
[Symbol.dispose](): void;
|
|
2381
|
+
readonly operation: MoleculeOpSpec;
|
|
2382
|
+
readonly profile: string;
|
|
2383
|
+
}
|
|
2384
|
+
|
|
2385
|
+
export class ParityMatrixEntry {
|
|
2386
|
+
private constructor();
|
|
2387
|
+
free(): void;
|
|
2388
|
+
[Symbol.dispose](): void;
|
|
2389
|
+
readonly feature: FeatureSpec;
|
|
2390
|
+
readonly operation: MoleculeOpSpec;
|
|
2391
|
+
readonly profile: string;
|
|
2392
|
+
readonly rdkitVersion: string | null;
|
|
2393
|
+
}
|
|
2394
|
+
|
|
2395
|
+
export enum ParityPolicy {
|
|
2396
|
+
NotApplicable = 0,
|
|
2397
|
+
RequiredWhenSupported = 1,
|
|
2398
|
+
RequiredNow = 2,
|
|
2399
|
+
}
|
|
2400
|
+
|
|
1506
2401
|
export class PatternFingerprintError {
|
|
1507
2402
|
private constructor();
|
|
1508
2403
|
free(): void;
|
|
@@ -1517,8 +2412,83 @@ export class PatternFingerprintParams {
|
|
|
1517
2412
|
free(): void;
|
|
1518
2413
|
[Symbol.dispose](): void;
|
|
1519
2414
|
constructor(n_bits?: number, tautomeric?: boolean);
|
|
1520
|
-
|
|
1521
|
-
|
|
2415
|
+
nBits: number;
|
|
2416
|
+
tautomeric: boolean;
|
|
2417
|
+
}
|
|
2418
|
+
|
|
2419
|
+
export class PotentialStereoCenter {
|
|
2420
|
+
private constructor();
|
|
2421
|
+
free(): void;
|
|
2422
|
+
[Symbol.dispose](): void;
|
|
2423
|
+
readonly index: number;
|
|
2424
|
+
readonly kind: string;
|
|
2425
|
+
}
|
|
2426
|
+
|
|
2427
|
+
export enum PotentialStereoDescriptor {
|
|
2428
|
+
None = 0,
|
|
2429
|
+
TetrahedralClockwise = 1,
|
|
2430
|
+
TetrahedralCounterclockwise = 2,
|
|
2431
|
+
BondCis = 3,
|
|
2432
|
+
BondTrans = 4,
|
|
2433
|
+
BondAtropCw = 5,
|
|
2434
|
+
BondAtropCcw = 6,
|
|
2435
|
+
}
|
|
2436
|
+
|
|
2437
|
+
export class PotentialStereoError {
|
|
2438
|
+
private constructor();
|
|
2439
|
+
free(): void;
|
|
2440
|
+
[Symbol.dispose](): void;
|
|
2441
|
+
readonly cause: Error | null;
|
|
2442
|
+
readonly domain: string;
|
|
2443
|
+
readonly kind: string;
|
|
2444
|
+
readonly message: string;
|
|
2445
|
+
}
|
|
2446
|
+
|
|
2447
|
+
export class PotentialStereoInfo {
|
|
2448
|
+
private constructor();
|
|
2449
|
+
free(): void;
|
|
2450
|
+
[Symbol.dispose](): void;
|
|
2451
|
+
readonly centeredOn: PotentialStereoCenter;
|
|
2452
|
+
readonly controllingAtoms: Array<number | null>;
|
|
2453
|
+
readonly descriptor: PotentialStereoDescriptor;
|
|
2454
|
+
readonly permutation: number;
|
|
2455
|
+
readonly specified: PotentialStereoSpecified;
|
|
2456
|
+
readonly stereoType: PotentialStereoType;
|
|
2457
|
+
}
|
|
2458
|
+
|
|
2459
|
+
export class PotentialStereoParams {
|
|
2460
|
+
free(): void;
|
|
2461
|
+
[Symbol.dispose](): void;
|
|
2462
|
+
constructor(clean?: boolean, flag_possible?: boolean, allow_nontetrahedral?: boolean);
|
|
2463
|
+
allowNontetrahedral: boolean;
|
|
2464
|
+
clean: boolean;
|
|
2465
|
+
flagPossible: boolean;
|
|
2466
|
+
}
|
|
2467
|
+
|
|
2468
|
+
export class PotentialStereoResult {
|
|
2469
|
+
private constructor();
|
|
2470
|
+
free(): void;
|
|
2471
|
+
[Symbol.dispose](): void;
|
|
2472
|
+
readonly atomRanks: number[];
|
|
2473
|
+
readonly cleanedMolecule: Molecule | null;
|
|
2474
|
+
readonly ringRelations: RingStereoRelation[];
|
|
2475
|
+
readonly stereo: PotentialStereoInfo[];
|
|
2476
|
+
}
|
|
2477
|
+
|
|
2478
|
+
export enum PotentialStereoSpecified {
|
|
2479
|
+
Unspecified = 0,
|
|
2480
|
+
Specified = 1,
|
|
2481
|
+
Unknown = 2,
|
|
2482
|
+
}
|
|
2483
|
+
|
|
2484
|
+
export enum PotentialStereoType {
|
|
2485
|
+
AtomTetrahedral = 0,
|
|
2486
|
+
AtomSquarePlanar = 1,
|
|
2487
|
+
AtomTrigonalBipyramidal = 2,
|
|
2488
|
+
AtomOctahedral = 3,
|
|
2489
|
+
BondDouble = 4,
|
|
2490
|
+
BondCumuleneEven = 5,
|
|
2491
|
+
BondAtropisomer = 6,
|
|
1522
2492
|
}
|
|
1523
2493
|
|
|
1524
2494
|
export class PropertyStringError {
|
|
@@ -1600,41 +2570,67 @@ export class QueryGraph {
|
|
|
1600
2570
|
free(): void;
|
|
1601
2571
|
[Symbol.dispose](): void;
|
|
1602
2572
|
static fromSmartsWithParams(text: string, params: SmartsParseParams): QueryGraph;
|
|
1603
|
-
static fromSmarts(text: string): QueryGraph;
|
|
2573
|
+
static fromSmarts(text: string, params?: SmartsParseParams | SmartsParseParamsOptions): QueryGraph;
|
|
1604
2574
|
name(): string | null;
|
|
1605
2575
|
numAtoms(): number;
|
|
1606
2576
|
numBonds(): number;
|
|
1607
2577
|
}
|
|
1608
2578
|
|
|
2579
|
+
export class RandomSmilesWriteParams {
|
|
2580
|
+
free(): void;
|
|
2581
|
+
[Symbol.dispose](): void;
|
|
2582
|
+
constructor(isomeric_smiles?: boolean, kekule?: boolean, all_bonds_explicit?: boolean, all_hydrogens_explicit?: boolean);
|
|
2583
|
+
allBondsExplicit: boolean;
|
|
2584
|
+
allHydrogensExplicit: boolean;
|
|
2585
|
+
isomericSmiles: boolean;
|
|
2586
|
+
kekule: boolean;
|
|
2587
|
+
}
|
|
2588
|
+
|
|
1609
2589
|
export class RemoveHsParams {
|
|
1610
2590
|
free(): void;
|
|
1611
2591
|
[Symbol.dispose](): void;
|
|
1612
2592
|
constructor(remove_degree_zero?: boolean, remove_higher_degrees?: boolean, remove_only_h_neighbors?: boolean, remove_isotopes?: boolean, remove_and_track_isotopes?: boolean, remove_dummy_neighbors?: boolean, remove_defining_bond_stereo?: boolean, remove_with_wedged_bond?: boolean, remove_with_query?: boolean, remove_mapped?: boolean, remove_in_sgroups?: boolean, show_warnings?: boolean, remove_nonimplicit?: boolean, update_explicit_count?: boolean, remove_hydrides?: boolean, remove_nontetrahedral_neighbors?: boolean, sanitize?: boolean);
|
|
1613
|
-
|
|
1614
|
-
|
|
1615
|
-
|
|
1616
|
-
|
|
1617
|
-
|
|
1618
|
-
|
|
1619
|
-
|
|
1620
|
-
|
|
1621
|
-
|
|
1622
|
-
|
|
1623
|
-
|
|
1624
|
-
|
|
1625
|
-
|
|
1626
|
-
|
|
1627
|
-
|
|
1628
|
-
|
|
1629
|
-
|
|
2593
|
+
removeAndTrackIsotopes: boolean;
|
|
2594
|
+
removeDefiningBondStereo: boolean;
|
|
2595
|
+
removeDegreeZero: boolean;
|
|
2596
|
+
removeDummyNeighbors: boolean;
|
|
2597
|
+
removeHigherDegrees: boolean;
|
|
2598
|
+
removeHydrides: boolean;
|
|
2599
|
+
removeInSgroups: boolean;
|
|
2600
|
+
removeIsotopes: boolean;
|
|
2601
|
+
removeMapped: boolean;
|
|
2602
|
+
removeNonimplicit: boolean;
|
|
2603
|
+
removeNontetrahedralNeighbors: boolean;
|
|
2604
|
+
removeOnlyHNeighbors: boolean;
|
|
2605
|
+
removeWithQuery: boolean;
|
|
2606
|
+
removeWithWedgedBond: boolean;
|
|
2607
|
+
sanitize: boolean;
|
|
2608
|
+
showWarnings: boolean;
|
|
2609
|
+
updateExplicitCount: boolean;
|
|
2610
|
+
}
|
|
2611
|
+
|
|
2612
|
+
export class Replace3DCoordinatesParams {
|
|
2613
|
+
free(): void;
|
|
2614
|
+
[Symbol.dispose](): void;
|
|
2615
|
+
constructor(conformer_id?: number);
|
|
2616
|
+
conformerId: number;
|
|
1630
2617
|
}
|
|
1631
2618
|
|
|
1632
2619
|
export class RingSearchParams {
|
|
1633
2620
|
free(): void;
|
|
1634
2621
|
[Symbol.dispose](): void;
|
|
1635
2622
|
constructor(include_dative_bonds?: boolean, include_hydrogen_bonds?: boolean);
|
|
1636
|
-
|
|
1637
|
-
|
|
2623
|
+
includeDativeBonds: boolean;
|
|
2624
|
+
includeHydrogenBonds: boolean;
|
|
2625
|
+
}
|
|
2626
|
+
|
|
2627
|
+
export class RingStereoRelation {
|
|
2628
|
+
private constructor();
|
|
2629
|
+
free(): void;
|
|
2630
|
+
[Symbol.dispose](): void;
|
|
2631
|
+
readonly atom: number;
|
|
2632
|
+
readonly other: number;
|
|
2633
|
+
readonly sameOrientation: boolean;
|
|
1638
2634
|
}
|
|
1639
2635
|
|
|
1640
2636
|
export enum RotatableBondsOptions {
|
|
@@ -1711,7 +2707,8 @@ export class SanitizeParams {
|
|
|
1711
2707
|
free(): void;
|
|
1712
2708
|
[Symbol.dispose](): void;
|
|
1713
2709
|
constructor(operations?: SanitizeOperations | null);
|
|
1714
|
-
|
|
2710
|
+
get operations(): SanitizeOperations;
|
|
2711
|
+
set operations(value: SanitizeOperations | null);
|
|
1715
2712
|
}
|
|
1716
2713
|
|
|
1717
2714
|
export enum SanitizeStage {
|
|
@@ -1754,11 +2751,11 @@ export class SdfDataset {
|
|
|
1754
2751
|
len(): number;
|
|
1755
2752
|
metadata(index: number): SdfRecordMetadata | null;
|
|
1756
2753
|
static openWithParams(path: string, params: SdfReadParams): SdfDataset;
|
|
1757
|
-
static open(path: string): SdfDataset;
|
|
2754
|
+
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfDataset;
|
|
1758
2755
|
path(): string;
|
|
1759
2756
|
recordText(index: number): string;
|
|
1760
2757
|
recordWithParams(index: number, params: SdfReadParams): SdfRecord;
|
|
1761
|
-
record(index: number): SdfRecord;
|
|
2758
|
+
record(index: number, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
|
|
1762
2759
|
}
|
|
1763
2760
|
|
|
1764
2761
|
export class SdfDatasetIterator {
|
|
@@ -1808,16 +2805,30 @@ export enum SdfPropertyListTarget {
|
|
|
1808
2805
|
Bond = 1,
|
|
1809
2806
|
}
|
|
1810
2807
|
|
|
2808
|
+
/**
|
|
2809
|
+
* Typed snapshot of the concrete SDF reader failure and its source chain.
|
|
2810
|
+
*/
|
|
2811
|
+
export class SdfReadError {
|
|
2812
|
+
private constructor();
|
|
2813
|
+
free(): void;
|
|
2814
|
+
[Symbol.dispose](): void;
|
|
2815
|
+
readonly cause: Error | null;
|
|
2816
|
+
readonly context: Readonly<Record<string, string | number | bigint>>;
|
|
2817
|
+
readonly domain: string;
|
|
2818
|
+
readonly kind: string;
|
|
2819
|
+
readonly message: string;
|
|
2820
|
+
}
|
|
2821
|
+
|
|
1811
2822
|
export class SdfReadParams {
|
|
1812
2823
|
free(): void;
|
|
1813
2824
|
[Symbol.dispose](): void;
|
|
1814
2825
|
constructor(sanitize?: boolean, remove_hs?: boolean, strict_parsing?: boolean, expand_attachment_points?: boolean, process_property_lists?: boolean, coordinate_mode?: SdfCoordinateMode);
|
|
1815
|
-
|
|
1816
|
-
|
|
1817
|
-
|
|
1818
|
-
|
|
1819
|
-
|
|
1820
|
-
|
|
2826
|
+
coordinateMode: SdfCoordinateMode;
|
|
2827
|
+
expandAttachmentPoints: boolean;
|
|
2828
|
+
processPropertyLists: boolean;
|
|
2829
|
+
removeHs: boolean;
|
|
2830
|
+
sanitize: boolean;
|
|
2831
|
+
strictParsing: boolean;
|
|
1821
2832
|
}
|
|
1822
2833
|
|
|
1823
2834
|
export class SdfReader {
|
|
@@ -1826,7 +2837,7 @@ export class SdfReader {
|
|
|
1826
2837
|
[Symbol.dispose](): void;
|
|
1827
2838
|
batches(size?: number, error_mode?: BatchErrorMode, n_jobs?: number | null): SdfReaderBatchIterator & IterableIterator<MoleculeBatch>;
|
|
1828
2839
|
static openWithParams(path: string, params: SdfReadParams): SdfReader;
|
|
1829
|
-
static open(path: string): SdfReader;
|
|
2840
|
+
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfReader;
|
|
1830
2841
|
params(): SdfReadParams;
|
|
1831
2842
|
path(): string;
|
|
1832
2843
|
}
|
|
@@ -1847,7 +2858,7 @@ export class SdfRecord {
|
|
|
1847
2858
|
dataFields(): [string, string][];
|
|
1848
2859
|
static fromQueryGraph(query: QueryGraph, properties: MoleculeProperties): SdfRecord;
|
|
1849
2860
|
static fromSdfWithParams(text: string, params: SdfReadParams): SdfRecord;
|
|
1850
|
-
static fromSdf(text: string): SdfRecord;
|
|
2861
|
+
static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
|
|
1851
2862
|
graph(): SdfGraph;
|
|
1852
2863
|
index(): number;
|
|
1853
2864
|
molecule(): Molecule;
|
|
@@ -1857,9 +2868,9 @@ export class SdfRecord {
|
|
|
1857
2868
|
substanceGroups(): SubstanceGroup[];
|
|
1858
2869
|
title(): string | null;
|
|
1859
2870
|
toMolWithParams(params: MolBlockWriteParams): string;
|
|
1860
|
-
toMol(): string;
|
|
2871
|
+
toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1861
2872
|
toSdfWithParams(params: MolBlockWriteParams): string;
|
|
1862
|
-
toSdf(): string;
|
|
2873
|
+
toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1863
2874
|
}
|
|
1864
2875
|
|
|
1865
2876
|
export class SdfRecordMetadata {
|
|
@@ -1884,7 +2895,7 @@ export class SdfRecordStream {
|
|
|
1884
2895
|
linesConsumed(): number;
|
|
1885
2896
|
nextRecord(): SdfRecord | null;
|
|
1886
2897
|
static openWithParams(path: string, params: SdfReadParams): SdfRecordStream;
|
|
1887
|
-
static open(path: string): SdfRecordStream;
|
|
2898
|
+
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecordStream;
|
|
1888
2899
|
recordsConsumed(): number;
|
|
1889
2900
|
}
|
|
1890
2901
|
|
|
@@ -1912,13 +2923,14 @@ export class SmartsParseParams {
|
|
|
1912
2923
|
free(): void;
|
|
1913
2924
|
[Symbol.dispose](): void;
|
|
1914
2925
|
constructor(allow_cxsmiles?: boolean, strict_cxsmiles?: boolean, parse_name?: boolean, merge_hs?: boolean, skip_cleanup?: boolean, debug_parse?: boolean, replacements?: Map<string, string> | Record<string, string> | null);
|
|
1915
|
-
|
|
1916
|
-
|
|
1917
|
-
|
|
1918
|
-
|
|
1919
|
-
|
|
1920
|
-
|
|
1921
|
-
|
|
2926
|
+
allowCxsmiles: boolean;
|
|
2927
|
+
debugParse: boolean;
|
|
2928
|
+
mergeHs: boolean;
|
|
2929
|
+
parseName: boolean;
|
|
2930
|
+
get replacements(): Map<string, string>;
|
|
2931
|
+
set replacements(value: Map<string, string> | Record<string, string> | null);
|
|
2932
|
+
skipCleanup: boolean;
|
|
2933
|
+
strictCxsmiles: boolean;
|
|
1922
2934
|
}
|
|
1923
2935
|
|
|
1924
2936
|
export class SmartsWriteError {
|
|
@@ -1935,10 +2947,10 @@ export class SmartsWriteParams {
|
|
|
1935
2947
|
free(): void;
|
|
1936
2948
|
[Symbol.dispose](): void;
|
|
1937
2949
|
constructor(include_atom_maps?: boolean, isomeric_smiles?: boolean, include_dative_bonds?: boolean, rooted_at_atom?: number | null);
|
|
1938
|
-
|
|
1939
|
-
|
|
1940
|
-
|
|
1941
|
-
|
|
2950
|
+
includeAtomMaps: boolean;
|
|
2951
|
+
includeDativeBonds: boolean;
|
|
2952
|
+
isomericSmiles: boolean;
|
|
2953
|
+
rootedAtAtom: number | null;
|
|
1942
2954
|
}
|
|
1943
2955
|
|
|
1944
2956
|
export class SmilesError {
|
|
@@ -1955,14 +2967,30 @@ export class SmilesParseParams {
|
|
|
1955
2967
|
free(): void;
|
|
1956
2968
|
[Symbol.dispose](): void;
|
|
1957
2969
|
constructor(sanitize?: boolean, allow_cxsmiles?: boolean, strict_cxsmiles?: boolean, parse_name?: boolean, remove_hs?: boolean, skip_cleanup?: boolean, debug_parse?: boolean, replacements?: Map<string, string> | Record<string, string> | null);
|
|
1958
|
-
|
|
1959
|
-
|
|
1960
|
-
|
|
1961
|
-
|
|
1962
|
-
|
|
1963
|
-
|
|
1964
|
-
|
|
1965
|
-
|
|
2970
|
+
allowCxsmiles: boolean;
|
|
2971
|
+
debugParse: boolean;
|
|
2972
|
+
parseName: boolean;
|
|
2973
|
+
removeHs: boolean;
|
|
2974
|
+
get replacements(): Map<string, string>;
|
|
2975
|
+
set replacements(value: Map<string, string> | Record<string, string> | null);
|
|
2976
|
+
sanitize: boolean;
|
|
2977
|
+
skipCleanup: boolean;
|
|
2978
|
+
strictCxsmiles: boolean;
|
|
2979
|
+
}
|
|
2980
|
+
|
|
2981
|
+
export class SmilesStereoError {
|
|
2982
|
+
private constructor();
|
|
2983
|
+
free(): void;
|
|
2984
|
+
[Symbol.dispose](): void;
|
|
2985
|
+
readonly actual: number | null;
|
|
2986
|
+
readonly cause: Error | null;
|
|
2987
|
+
readonly dimension: string | null;
|
|
2988
|
+
readonly domain: string;
|
|
2989
|
+
readonly expected: number | null;
|
|
2990
|
+
readonly field: string | null;
|
|
2991
|
+
readonly id: number | null;
|
|
2992
|
+
readonly kind: string;
|
|
2993
|
+
readonly message: string;
|
|
1966
2994
|
}
|
|
1967
2995
|
|
|
1968
2996
|
export class SmilesWriteError {
|
|
@@ -1979,15 +3007,15 @@ export class SmilesWriteParams {
|
|
|
1979
3007
|
free(): void;
|
|
1980
3008
|
[Symbol.dispose](): void;
|
|
1981
3009
|
constructor(isomeric_smiles?: boolean, kekule?: boolean, canonical?: boolean, clean_stereo?: boolean, rooted_at_atom?: number | null, all_bonds_explicit?: boolean, all_hydrogens_explicit?: boolean, include_dative_bonds?: boolean, ignore_atom_map_numbers?: boolean);
|
|
1982
|
-
|
|
1983
|
-
|
|
1984
|
-
|
|
1985
|
-
|
|
1986
|
-
|
|
1987
|
-
|
|
1988
|
-
|
|
1989
|
-
|
|
1990
|
-
|
|
3010
|
+
allBondsExplicit: boolean;
|
|
3011
|
+
allHydrogensExplicit: boolean;
|
|
3012
|
+
canonical: boolean;
|
|
3013
|
+
cleanStereo: boolean;
|
|
3014
|
+
ignoreAtomMapNumbers: boolean;
|
|
3015
|
+
includeDativeBonds: boolean;
|
|
3016
|
+
isomericSmiles: boolean;
|
|
3017
|
+
kekule: boolean;
|
|
3018
|
+
rootedAtAtom: number | null;
|
|
1991
3019
|
}
|
|
1992
3020
|
|
|
1993
3021
|
export class SparseBitFingerprint {
|
|
@@ -2038,6 +3066,31 @@ export class SparseCountFingerprint32 {
|
|
|
2038
3066
|
withSubtracted(other: SparseCountFingerprint32): SparseCountFingerprint32;
|
|
2039
3067
|
}
|
|
2040
3068
|
|
|
3069
|
+
export class StereoError {
|
|
3070
|
+
private constructor();
|
|
3071
|
+
free(): void;
|
|
3072
|
+
[Symbol.dispose](): void;
|
|
3073
|
+
readonly cause: Error | null;
|
|
3074
|
+
readonly domain: string;
|
|
3075
|
+
readonly kind: string;
|
|
3076
|
+
readonly message: string;
|
|
3077
|
+
}
|
|
3078
|
+
|
|
3079
|
+
export class StereoGroup {
|
|
3080
|
+
free(): void;
|
|
3081
|
+
[Symbol.dispose](): void;
|
|
3082
|
+
atoms(): number[];
|
|
3083
|
+
bonds(): number[];
|
|
3084
|
+
kind(): StereoGroupKind;
|
|
3085
|
+
constructor(kind: StereoGroupKind | string, atoms: number[], bonds?: number[]);
|
|
3086
|
+
}
|
|
3087
|
+
|
|
3088
|
+
export enum StereoGroupKind {
|
|
3089
|
+
Absolute = 0,
|
|
3090
|
+
Or = 1,
|
|
3091
|
+
And = 2,
|
|
3092
|
+
}
|
|
3093
|
+
|
|
2041
3094
|
export class StereoReadError {
|
|
2042
3095
|
private constructor();
|
|
2043
3096
|
free(): void;
|
|
@@ -2048,6 +3101,14 @@ export class StereoReadError {
|
|
|
2048
3101
|
readonly message: string;
|
|
2049
3102
|
}
|
|
2050
3103
|
|
|
3104
|
+
export class StructureTagParams {
|
|
3105
|
+
free(): void;
|
|
3106
|
+
[Symbol.dispose](): void;
|
|
3107
|
+
constructor(conformer_id?: number, replace_existing_tags?: boolean);
|
|
3108
|
+
conformerId: number;
|
|
3109
|
+
replaceExistingTags: boolean;
|
|
3110
|
+
}
|
|
3111
|
+
|
|
2051
3112
|
export class SubstanceGroup {
|
|
2052
3113
|
private constructor();
|
|
2053
3114
|
free(): void;
|
|
@@ -2107,23 +3168,74 @@ export class SubstructMatchError {
|
|
|
2107
3168
|
export class SubstructMatchParams {
|
|
2108
3169
|
free(): void;
|
|
2109
3170
|
[Symbol.dispose](): void;
|
|
2110
|
-
constructor(max_matches?: number, uniquify?: boolean, use_chirality?: boolean, use_enhanced_stereo?: boolean, specified_stereo_query_matches_unspecified?: boolean, use_query_query_matches?: boolean, recursion_possible?: boolean, max_recursive_matches?: number, num_threads?: number, aromatic_matches_conjugated?: boolean, aromatic_matches_single_or_double?: boolean, atom_properties?: string[] | null, bond_properties?: string[] | null, extra_atom_check_overrides_default_check?: boolean, extra_bond_check_overrides_default_check?: boolean, use_generic_matchers?: boolean);
|
|
2111
|
-
|
|
2112
|
-
|
|
2113
|
-
|
|
2114
|
-
|
|
2115
|
-
|
|
2116
|
-
|
|
2117
|
-
|
|
2118
|
-
|
|
2119
|
-
|
|
2120
|
-
|
|
2121
|
-
|
|
2122
|
-
|
|
2123
|
-
|
|
2124
|
-
|
|
2125
|
-
|
|
2126
|
-
|
|
3171
|
+
constructor(max_matches?: number, uniquify?: boolean, use_chirality?: boolean, use_enhanced_stereo?: boolean, specified_stereo_query_matches_unspecified?: boolean, use_query_query_matches?: boolean, recursion_possible?: boolean, max_recursive_matches?: number, num_threads?: number, aromatic_matches_conjugated?: boolean, aromatic_matches_single_or_double?: boolean, atom_properties?: string[] | null, bond_properties?: string[] | null, extra_atom_check_overrides_default_check?: boolean, extra_bond_check_overrides_default_check?: boolean, use_generic_matchers?: boolean, final_match?: ((target: Molecule, atoms: number[]) => boolean) | null, atom_match?: ((query: QueryAtom, target: Atom) => boolean) | null, bond_match?: ((query: Bond, target: Bond) => boolean) | null);
|
|
3172
|
+
aromaticMatchesConjugated: boolean;
|
|
3173
|
+
aromaticMatchesSingleOrDouble: boolean;
|
|
3174
|
+
atomMatch: ((query: QueryAtom, target: Atom) => boolean) | null;
|
|
3175
|
+
get atomProperties(): string[];
|
|
3176
|
+
set atomProperties(value: string[] | null);
|
|
3177
|
+
bondMatch: ((query: Bond, target: Bond) => boolean) | null;
|
|
3178
|
+
get bondProperties(): string[];
|
|
3179
|
+
set bondProperties(value: string[] | null);
|
|
3180
|
+
extraAtomCheckOverridesDefaultCheck: boolean;
|
|
3181
|
+
extraBondCheckOverridesDefaultCheck: boolean;
|
|
3182
|
+
finalMatch: ((target: Molecule, atoms: number[]) => boolean) | null;
|
|
3183
|
+
maxMatches: number;
|
|
3184
|
+
maxRecursiveMatches: number;
|
|
3185
|
+
numThreads: number;
|
|
3186
|
+
recursionPossible: boolean;
|
|
3187
|
+
specifiedStereoQueryMatchesUnspecified: boolean;
|
|
3188
|
+
uniquify: boolean;
|
|
3189
|
+
useChirality: boolean;
|
|
3190
|
+
useEnhancedStereo: boolean;
|
|
3191
|
+
useGenericMatchers: boolean;
|
|
3192
|
+
useQueryQueryMatches: boolean;
|
|
3193
|
+
}
|
|
3194
|
+
|
|
3195
|
+
export class SupportMatrixEntry {
|
|
3196
|
+
private constructor();
|
|
3197
|
+
free(): void;
|
|
3198
|
+
[Symbol.dispose](): void;
|
|
3199
|
+
readonly feature: FeatureSpec;
|
|
3200
|
+
readonly operation: MoleculeOpSpec | null;
|
|
3201
|
+
}
|
|
3202
|
+
|
|
3203
|
+
export class TemplateAttachment {
|
|
3204
|
+
free(): void;
|
|
3205
|
+
[Symbol.dispose](): void;
|
|
3206
|
+
label(): string;
|
|
3207
|
+
constructor(target: number, label: string);
|
|
3208
|
+
target(): number;
|
|
3209
|
+
}
|
|
3210
|
+
|
|
3211
|
+
export class TemplateAttachmentOrder {
|
|
3212
|
+
free(): void;
|
|
3213
|
+
[Symbol.dispose](): void;
|
|
3214
|
+
entries(): TemplateAttachment[];
|
|
3215
|
+
constructor(entries: TemplateAttachment[]);
|
|
3216
|
+
}
|
|
3217
|
+
|
|
3218
|
+
export class TemplateAttachmentOrderError {
|
|
3219
|
+
private constructor();
|
|
3220
|
+
free(): void;
|
|
3221
|
+
[Symbol.dispose](): void;
|
|
3222
|
+
readonly atomCount: number | null;
|
|
3223
|
+
readonly duplicatePosition: number | null;
|
|
3224
|
+
readonly firstPosition: number | null;
|
|
3225
|
+
readonly kind: string;
|
|
3226
|
+
readonly label: string | null;
|
|
3227
|
+
readonly mappingLen: number | null;
|
|
3228
|
+
readonly message: string;
|
|
3229
|
+
readonly position: number | null;
|
|
3230
|
+
readonly target: number | null;
|
|
3231
|
+
}
|
|
3232
|
+
|
|
3233
|
+
export class TetrahedralStereo {
|
|
3234
|
+
private constructor();
|
|
3235
|
+
free(): void;
|
|
3236
|
+
[Symbol.dispose](): void;
|
|
3237
|
+
readonly center: number;
|
|
3238
|
+
readonly ligands: LigandRef[];
|
|
2127
3239
|
}
|
|
2128
3240
|
|
|
2129
3241
|
export class TopologicalFingerprintError {
|
|
@@ -2150,25 +3262,27 @@ export class TopologicalFingerprintOutputRequest {
|
|
|
2150
3262
|
free(): void;
|
|
2151
3263
|
[Symbol.dispose](): void;
|
|
2152
3264
|
constructor(atom_bits?: boolean, bit_info?: boolean);
|
|
2153
|
-
|
|
2154
|
-
|
|
3265
|
+
atomBits: boolean;
|
|
3266
|
+
bitInfo: boolean;
|
|
2155
3267
|
}
|
|
2156
3268
|
|
|
2157
3269
|
export class TopologicalFingerprintParams {
|
|
2158
3270
|
free(): void;
|
|
2159
3271
|
[Symbol.dispose](): void;
|
|
2160
3272
|
constructor(min_path?: number, max_path?: number, fp_size?: number, num_bits_per_feature?: number, use_hs?: boolean, target_density?: number, min_size?: number, branched_paths?: boolean, use_bond_order?: boolean, atom_invariants?: number[] | Uint32Array | null, from_atoms?: number[] | Uint32Array | null);
|
|
2161
|
-
|
|
2162
|
-
|
|
2163
|
-
|
|
2164
|
-
|
|
2165
|
-
|
|
2166
|
-
|
|
2167
|
-
|
|
2168
|
-
|
|
2169
|
-
|
|
2170
|
-
|
|
2171
|
-
|
|
3273
|
+
get atomInvariants(): number[] | null;
|
|
3274
|
+
set atomInvariants(value: number[] | Uint32Array | null);
|
|
3275
|
+
branchedPaths: boolean;
|
|
3276
|
+
fpSize: number;
|
|
3277
|
+
get fromAtoms(): number[] | null;
|
|
3278
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
3279
|
+
maxPath: number;
|
|
3280
|
+
minPath: number;
|
|
3281
|
+
minSize: number;
|
|
3282
|
+
numBitsPerFeature: number;
|
|
3283
|
+
targetDensity: number;
|
|
3284
|
+
useBondOrder: boolean;
|
|
3285
|
+
useHs: boolean;
|
|
2172
3286
|
}
|
|
2173
3287
|
|
|
2174
3288
|
export class TopologicalFingerprintResult {
|
|
@@ -2184,12 +3298,16 @@ export class TopologicalTorsionCallParams {
|
|
|
2184
3298
|
free(): void;
|
|
2185
3299
|
[Symbol.dispose](): void;
|
|
2186
3300
|
constructor(from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, use_legacy_stereo_perception?: boolean);
|
|
2187
|
-
|
|
2188
|
-
|
|
2189
|
-
|
|
2190
|
-
|
|
2191
|
-
|
|
2192
|
-
|
|
3301
|
+
conformerId: number;
|
|
3302
|
+
get customAtomInvariants(): number[] | null;
|
|
3303
|
+
set customAtomInvariants(value: number[] | Uint32Array | null);
|
|
3304
|
+
get customBondInvariants(): number[] | null;
|
|
3305
|
+
set customBondInvariants(value: number[] | Uint32Array | null);
|
|
3306
|
+
get fromAtoms(): number[] | null;
|
|
3307
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
3308
|
+
get ignoreAtoms(): number[] | null;
|
|
3309
|
+
set ignoreAtoms(value: number[] | Uint32Array | null);
|
|
3310
|
+
useLegacyStereoPerception: boolean;
|
|
2193
3311
|
}
|
|
2194
3312
|
|
|
2195
3313
|
export class TopologicalTorsionFingerprintGenerator {
|
|
@@ -2211,14 +3329,19 @@ export class TopologicalTorsionFingerprintParams {
|
|
|
2211
3329
|
free(): void;
|
|
2212
3330
|
[Symbol.dispose](): void;
|
|
2213
3331
|
constructor(generator?: TopologicalTorsionParams | null, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, atom_invariants_generator?: AtomPairAtomInvariantsGenerator | null, use_legacy_stereo_perception?: boolean);
|
|
2214
|
-
|
|
2215
|
-
|
|
2216
|
-
|
|
2217
|
-
|
|
2218
|
-
|
|
2219
|
-
|
|
2220
|
-
|
|
2221
|
-
|
|
3332
|
+
atomInvariantsGenerator: AtomPairAtomInvariantsGenerator | null;
|
|
3333
|
+
conformerId: number;
|
|
3334
|
+
get customAtomInvariants(): number[] | null;
|
|
3335
|
+
set customAtomInvariants(value: number[] | Uint32Array | null);
|
|
3336
|
+
get customBondInvariants(): number[] | null;
|
|
3337
|
+
set customBondInvariants(value: number[] | Uint32Array | null);
|
|
3338
|
+
get fromAtoms(): number[] | null;
|
|
3339
|
+
set fromAtoms(value: number[] | Uint32Array | null);
|
|
3340
|
+
get generator(): TopologicalTorsionParams;
|
|
3341
|
+
set generator(value: TopologicalTorsionParams | null);
|
|
3342
|
+
get ignoreAtoms(): number[] | null;
|
|
3343
|
+
set ignoreAtoms(value: number[] | Uint32Array | null);
|
|
3344
|
+
useLegacyStereoPerception: boolean;
|
|
2222
3345
|
}
|
|
2223
3346
|
|
|
2224
3347
|
export class TopologicalTorsionParams {
|
|
@@ -2228,13 +3351,14 @@ export class TopologicalTorsionParams {
|
|
|
2228
3351
|
infoString(): string;
|
|
2229
3352
|
toJson(): string;
|
|
2230
3353
|
withJson(json: string): TopologicalTorsionParams;
|
|
2231
|
-
|
|
2232
|
-
|
|
2233
|
-
|
|
2234
|
-
|
|
2235
|
-
|
|
2236
|
-
|
|
2237
|
-
|
|
3354
|
+
bitsPerFeature: number;
|
|
3355
|
+
get countBounds(): number[];
|
|
3356
|
+
set countBounds(value: number[] | Uint32Array | null);
|
|
3357
|
+
countSimulation: boolean;
|
|
3358
|
+
fpSize: number;
|
|
3359
|
+
includeChirality: boolean;
|
|
3360
|
+
onlyShortestPaths: boolean;
|
|
3361
|
+
torsionAtomCount: number;
|
|
2238
3362
|
}
|
|
2239
3363
|
|
|
2240
3364
|
export class TopologicalTorsionPathScoreError {
|
|
@@ -2285,6 +3409,26 @@ export class TopologicalTorsionSettings {
|
|
|
2285
3409
|
torsionAtomCount: number;
|
|
2286
3410
|
}
|
|
2287
3411
|
|
|
3412
|
+
export class TopologyBlock {
|
|
3413
|
+
private constructor();
|
|
3414
|
+
free(): void;
|
|
3415
|
+
[Symbol.dispose](): void;
|
|
3416
|
+
readonly atoms: Atom[];
|
|
3417
|
+
readonly bonds: Bond[];
|
|
3418
|
+
readonly stereoGroups: StereoGroup[];
|
|
3419
|
+
readonly substanceGroups: SubstanceGroup[];
|
|
3420
|
+
}
|
|
3421
|
+
|
|
3422
|
+
export class TransformError {
|
|
3423
|
+
private constructor();
|
|
3424
|
+
free(): void;
|
|
3425
|
+
[Symbol.dispose](): void;
|
|
3426
|
+
readonly cause: Error | null;
|
|
3427
|
+
readonly domain: string;
|
|
3428
|
+
readonly kind: string;
|
|
3429
|
+
readonly message: string;
|
|
3430
|
+
}
|
|
3431
|
+
|
|
2288
3432
|
export class ValenceError {
|
|
2289
3433
|
private constructor();
|
|
2290
3434
|
free(): void;
|
|
@@ -2323,8 +3467,8 @@ export class ValenceParams {
|
|
|
2323
3467
|
free(): void;
|
|
2324
3468
|
[Symbol.dispose](): void;
|
|
2325
3469
|
constructor(model?: ValenceModel, strict?: boolean);
|
|
2326
|
-
|
|
2327
|
-
|
|
3470
|
+
model: ValenceModel;
|
|
3471
|
+
strict: boolean;
|
|
2328
3472
|
}
|
|
2329
3473
|
|
|
2330
3474
|
export class XyzReadError {
|
|
@@ -2354,8 +3498,8 @@ export class XyzWriteParams {
|
|
|
2354
3498
|
free(): void;
|
|
2355
3499
|
[Symbol.dispose](): void;
|
|
2356
3500
|
constructor(conformer_id?: number | null, precision?: number);
|
|
2357
|
-
|
|
2358
|
-
|
|
3501
|
+
conformerId: number | null;
|
|
3502
|
+
precision: number;
|
|
2359
3503
|
}
|
|
2360
3504
|
|
|
2361
3505
|
export function compileQuery(query: QueryGraph): CompiledQuery;
|
|
@@ -2364,11 +3508,15 @@ export function elementInfo(element: Element): ElementInfo;
|
|
|
2364
3508
|
|
|
2365
3509
|
export function explainPathScore(score: bigint, size?: number): [string, number, number][];
|
|
2366
3510
|
|
|
3511
|
+
export function featureSpec(name: string): FeatureSpec | null;
|
|
3512
|
+
|
|
3513
|
+
export function featureSpecs(): FeatureSpecIter;
|
|
3514
|
+
|
|
2367
3515
|
export function fingerprintLayeredQueryWithOutputWithParams(query: QueryGraph, params: LayeredFingerprintParams): LayeredFingerprintResult;
|
|
2368
3516
|
|
|
2369
3517
|
export function fingerprintLayeredQueryWithParams(query: QueryGraph, params: LayeredFingerprintParams): Fingerprint;
|
|
2370
3518
|
|
|
2371
|
-
export function fingerprintPatternQuery(query: QueryGraph): Fingerprint;
|
|
3519
|
+
export function fingerprintPatternQuery(query: QueryGraph, params?: PatternFingerprintParams | PatternFingerprintParamsOptions): Fingerprint;
|
|
2372
3520
|
|
|
2373
3521
|
export function fingerprintPatternQueryWithParams(query: QueryGraph, params: PatternFingerprintParams): Fingerprint;
|
|
2374
3522
|
|
|
@@ -2380,10 +3528,26 @@ export function maximumCommonSubstructure(molecules: Molecule[], params?: McsPar
|
|
|
2380
3528
|
|
|
2381
3529
|
export function maximumCommonSubstructureWithParams(molecules: Molecule[], params: McsParameters): McsResult;
|
|
2382
3530
|
|
|
2383
|
-
export function
|
|
3531
|
+
export function operationInvariant(method: string): OperationInvariantEntry | null;
|
|
3532
|
+
|
|
3533
|
+
export function operationInvariantMatrix(): OperationInvariantEntry[];
|
|
3534
|
+
|
|
3535
|
+
export function operationParity(method: string): ParityMatrixEntry | null;
|
|
3536
|
+
|
|
3537
|
+
export function operationSpec(method: string): MoleculeOpSpec | null;
|
|
3538
|
+
|
|
3539
|
+
export function operationSpecs(): MoleculeOpSpec[];
|
|
3540
|
+
|
|
3541
|
+
export function parityMatrix(): ParityMatrixEntry[];
|
|
3542
|
+
|
|
3543
|
+
export function parseSmarts(text: string, params?: SmartsParseParams | SmartsParseParamsOptions): QueryGraph;
|
|
2384
3544
|
|
|
2385
3545
|
export function parseSmartsWithParams(text: string, params: SmartsParseParams): QueryGraph;
|
|
2386
3546
|
|
|
3547
|
+
export function propertyValueToText(value: PropertyValue): string;
|
|
3548
|
+
|
|
3549
|
+
export function supportMatrix(): SupportMatrixEntry[];
|
|
3550
|
+
|
|
2387
3551
|
/**
|
|
2388
3552
|
* Returns the COSMolKit version through the binding-facing crate.
|
|
2389
3553
|
*/
|
|
@@ -2400,14 +3564,18 @@ export interface InitOutput {
|
|
|
2400
3564
|
readonly __wbg_addhsparams_free: (a: number, b: number) => void;
|
|
2401
3565
|
readonly __wbg_aromaticityerror_free: (a: number, b: number) => void;
|
|
2402
3566
|
readonly __wbg_aromaticityparams_free: (a: number, b: number) => void;
|
|
3567
|
+
readonly __wbg_atom_free: (a: number, b: number) => void;
|
|
2403
3568
|
readonly __wbg_atomcodeexplanation_free: (a: number, b: number) => void;
|
|
2404
3569
|
readonly __wbg_atomcodeexplanationerror_free: (a: number, b: number) => void;
|
|
3570
|
+
readonly __wbg_atommetadata_free: (a: number, b: number) => void;
|
|
2405
3571
|
readonly __wbg_atompairatomcoderesult_free: (a: number, b: number) => void;
|
|
2406
3572
|
readonly __wbg_atompairatominvariantsgenerator_free: (a: number, b: number) => void;
|
|
2407
3573
|
readonly __wbg_atompairfingerprintparams_free: (a: number, b: number) => void;
|
|
2408
3574
|
readonly __wbg_atompairparams_free: (a: number, b: number) => void;
|
|
2409
3575
|
readonly __wbg_atompairreaderror_free: (a: number, b: number) => void;
|
|
2410
3576
|
readonly __wbg_atompairsparameters_free: (a: number, b: number) => void;
|
|
3577
|
+
readonly __wbg_atompositionparams_free: (a: number, b: number) => void;
|
|
3578
|
+
readonly __wbg_atomspec_free: (a: number, b: number) => void;
|
|
2411
3579
|
readonly __wbg_avalonengineerror_free: (a: number, b: number) => void;
|
|
2412
3580
|
readonly __wbg_avalonfingerprinterror_free: (a: number, b: number) => void;
|
|
2413
3581
|
readonly __wbg_avalonfingerprintflags_free: (a: number, b: number) => void;
|
|
@@ -2422,12 +3590,28 @@ export interface InitOutput {
|
|
|
2422
3590
|
readonly __wbg_batchqueryparams_free: (a: number, b: number) => void;
|
|
2423
3591
|
readonly __wbg_batchrecord_free: (a: number, b: number) => void;
|
|
2424
3592
|
readonly __wbg_batchvalidationerror_free: (a: number, b: number) => void;
|
|
3593
|
+
readonly __wbg_bond_free: (a: number, b: number) => void;
|
|
3594
|
+
readonly __wbg_bondspec_free: (a: number, b: number) => void;
|
|
2425
3595
|
readonly __wbg_chemistryproblem_free: (a: number, b: number) => void;
|
|
2426
3596
|
readonly __wbg_chemistryproblemerror_free: (a: number, b: number) => void;
|
|
2427
3597
|
readonly __wbg_chemistryproblemreport_free: (a: number, b: number) => void;
|
|
3598
|
+
readonly __wbg_cipdescriptorerror_free: (a: number, b: number) => void;
|
|
3599
|
+
readonly __wbg_ciplabelererror_free: (a: number, b: number) => void;
|
|
3600
|
+
readonly __wbg_ciplabeloptions_free: (a: number, b: number) => void;
|
|
2428
3601
|
readonly __wbg_ciprankerror_free: (a: number, b: number) => void;
|
|
2429
3602
|
readonly __wbg_compiledquery_free: (a: number, b: number) => void;
|
|
3603
|
+
readonly __wbg_conformer2d_free: (a: number, b: number) => void;
|
|
3604
|
+
readonly __wbg_conformer3d_free: (a: number, b: number) => void;
|
|
3605
|
+
readonly __wbg_coordinate2dinputparams_free: (a: number, b: number) => void;
|
|
3606
|
+
readonly __wbg_coordinate3dinputparams_free: (a: number, b: number) => void;
|
|
3607
|
+
readonly __wbg_coordinate3dreaderror_free: (a: number, b: number) => void;
|
|
3608
|
+
readonly __wbg_coordinateblock_free: (a: number, b: number) => void;
|
|
3609
|
+
readonly __wbg_coordinateinputerror_free: (a: number, b: number) => void;
|
|
3610
|
+
readonly __wbg_coordinatezpolicy_free: (a: number, b: number) => void;
|
|
2430
3611
|
readonly __wbg_crippentotals_free: (a: number, b: number) => void;
|
|
3612
|
+
readonly __wbg_cxcoordinateselection_free: (a: number, b: number) => void;
|
|
3613
|
+
readonly __wbg_cxsmilesfields_free: (a: number, b: number) => void;
|
|
3614
|
+
readonly __wbg_cxsmileswriteparams_free: (a: number, b: number) => void;
|
|
2431
3615
|
readonly __wbg_densematrix_free: (a: number, b: number) => void;
|
|
2432
3616
|
readonly __wbg_descriptorerror_free: (a: number, b: number) => void;
|
|
2433
3617
|
readonly __wbg_descriptorreaderror_free: (a: number, b: number) => void;
|
|
@@ -2435,11 +3619,16 @@ export interface InitOutput {
|
|
|
2435
3619
|
readonly __wbg_distancematrixparams_free: (a: number, b: number) => void;
|
|
2436
3620
|
readonly __wbg_element_free: (a: number, b: number) => void;
|
|
2437
3621
|
readonly __wbg_elementinfo_free: (a: number, b: number) => void;
|
|
3622
|
+
readonly __wbg_featurespec_free: (a: number, b: number) => void;
|
|
3623
|
+
readonly __wbg_featurespeciter_free: (a: number, b: number) => void;
|
|
2438
3624
|
readonly __wbg_fingerprint_free: (a: number, b: number) => void;
|
|
2439
3625
|
readonly __wbg_fingerprintadditionaloutput_free: (a: number, b: number) => void;
|
|
2440
3626
|
readonly __wbg_fingerprinterror_free: (a: number, b: number) => void;
|
|
2441
3627
|
readonly __wbg_fingerprintjsonerror_free: (a: number, b: number) => void;
|
|
2442
3628
|
readonly __wbg_fingerprintpreparationerror_free: (a: number, b: number) => void;
|
|
3629
|
+
readonly __wbg_fragmentcxsmileswriteparams_free: (a: number, b: number) => void;
|
|
3630
|
+
readonly __wbg_fragmentsmileswriteparams_free: (a: number, b: number) => void;
|
|
3631
|
+
readonly __wbg_functionstatus_free: (a: number, b: number) => void;
|
|
2443
3632
|
readonly __wbg_hydrogenerror_free: (a: number, b: number) => void;
|
|
2444
3633
|
readonly __wbg_kekulizeerror_free: (a: number, b: number) => void;
|
|
2445
3634
|
readonly __wbg_kekulizeparams_free: (a: number, b: number) => void;
|
|
@@ -2449,6 +3638,7 @@ export interface InitOutput {
|
|
|
2449
3638
|
readonly __wbg_layeredfingerprintparams_free: (a: number, b: number) => void;
|
|
2450
3639
|
readonly __wbg_layeredfingerprintresult_free: (a: number, b: number) => void;
|
|
2451
3640
|
readonly __wbg_legacytopologicaltorsionparams_free: (a: number, b: number) => void;
|
|
3641
|
+
readonly __wbg_ligandref_free: (a: number, b: number) => void;
|
|
2452
3642
|
readonly __wbg_maccsfingerprinterror_free: (a: number, b: number) => void;
|
|
2453
3643
|
readonly __wbg_maccsfingerprintparams_free: (a: number, b: number) => void;
|
|
2454
3644
|
readonly __wbg_matcherror_free: (a: number, b: number) => void;
|
|
@@ -2467,7 +3657,9 @@ export interface InitOutput {
|
|
|
2467
3657
|
readonly __wbg_molecularioerror_free: (a: number, b: number) => void;
|
|
2468
3658
|
readonly __wbg_molecule_free: (a: number, b: number) => void;
|
|
2469
3659
|
readonly __wbg_moleculebatch_free: (a: number, b: number) => void;
|
|
3660
|
+
readonly __wbg_moleculebuilder_free: (a: number, b: number) => void;
|
|
2470
3661
|
readonly __wbg_moleculehasherror_free: (a: number, b: number) => void;
|
|
3662
|
+
readonly __wbg_moleculeopspec_free: (a: number, b: number) => void;
|
|
2471
3663
|
readonly __wbg_moleculeproperties_free: (a: number, b: number) => void;
|
|
2472
3664
|
readonly __wbg_molwriteerror_free: (a: number, b: number) => void;
|
|
2473
3665
|
readonly __wbg_morganatominvariantsgenerator_free: (a: number, b: number) => void;
|
|
@@ -2479,16 +3671,27 @@ export interface InitOutput {
|
|
|
2479
3671
|
readonly __wbg_morganparams_free: (a: number, b: number) => void;
|
|
2480
3672
|
readonly __wbg_morganreaderror_free: (a: number, b: number) => void;
|
|
2481
3673
|
readonly __wbg_morgansettings_free: (a: number, b: number) => void;
|
|
3674
|
+
readonly __wbg_operationerror_free: (a: number, b: number) => void;
|
|
3675
|
+
readonly __wbg_operationinvariantentry_free: (a: number, b: number) => void;
|
|
3676
|
+
readonly __wbg_paritymatrixentry_free: (a: number, b: number) => void;
|
|
2482
3677
|
readonly __wbg_patternfingerprinterror_free: (a: number, b: number) => void;
|
|
2483
3678
|
readonly __wbg_patternfingerprintparams_free: (a: number, b: number) => void;
|
|
3679
|
+
readonly __wbg_potentialstereocenter_free: (a: number, b: number) => void;
|
|
3680
|
+
readonly __wbg_potentialstereoerror_free: (a: number, b: number) => void;
|
|
3681
|
+
readonly __wbg_potentialstereoinfo_free: (a: number, b: number) => void;
|
|
3682
|
+
readonly __wbg_potentialstereoparams_free: (a: number, b: number) => void;
|
|
3683
|
+
readonly __wbg_potentialstereoresult_free: (a: number, b: number) => void;
|
|
2484
3684
|
readonly __wbg_propertystringerror_free: (a: number, b: number) => void;
|
|
2485
3685
|
readonly __wbg_propertyvalue_free: (a: number, b: number) => void;
|
|
2486
3686
|
readonly __wbg_propertyvalueerror_free: (a: number, b: number) => void;
|
|
2487
3687
|
readonly __wbg_queryatom_free: (a: number, b: number) => void;
|
|
2488
3688
|
readonly __wbg_querycompileerror_free: (a: number, b: number) => void;
|
|
2489
3689
|
readonly __wbg_querygraph_free: (a: number, b: number) => void;
|
|
3690
|
+
readonly __wbg_randomsmileswriteparams_free: (a: number, b: number) => void;
|
|
2490
3691
|
readonly __wbg_removehsparams_free: (a: number, b: number) => void;
|
|
3692
|
+
readonly __wbg_replace3dcoordinatesparams_free: (a: number, b: number) => void;
|
|
2491
3693
|
readonly __wbg_ringsearchparams_free: (a: number, b: number) => void;
|
|
3694
|
+
readonly __wbg_ringstereorelation_free: (a: number, b: number) => void;
|
|
2492
3695
|
readonly __wbg_sanitizeerror_free: (a: number, b: number) => void;
|
|
2493
3696
|
readonly __wbg_sanitizeoperations_free: (a: number, b: number) => void;
|
|
2494
3697
|
readonly __wbg_sanitizeparams_free: (a: number, b: number) => void;
|
|
@@ -2500,6 +3703,7 @@ export interface InitOutput {
|
|
|
2500
3703
|
readonly __wbg_sdfpropertylist_free: (a: number, b: number) => void;
|
|
2501
3704
|
readonly __wbg_sdfreader_free: (a: number, b: number) => void;
|
|
2502
3705
|
readonly __wbg_sdfreaderbatchiterator_free: (a: number, b: number) => void;
|
|
3706
|
+
readonly __wbg_sdfreaderror_free: (a: number, b: number) => void;
|
|
2503
3707
|
readonly __wbg_sdfreadparams_free: (a: number, b: number) => void;
|
|
2504
3708
|
readonly __wbg_sdfrecord_free: (a: number, b: number) => void;
|
|
2505
3709
|
readonly __wbg_sdfrecordmetadata_free: (a: number, b: number) => void;
|
|
@@ -2513,17 +3717,26 @@ export interface InitOutput {
|
|
|
2513
3717
|
readonly __wbg_smartswriteparams_free: (a: number, b: number) => void;
|
|
2514
3718
|
readonly __wbg_smileserror_free: (a: number, b: number) => void;
|
|
2515
3719
|
readonly __wbg_smilesparseparams_free: (a: number, b: number) => void;
|
|
3720
|
+
readonly __wbg_smilesstereoerror_free: (a: number, b: number) => void;
|
|
2516
3721
|
readonly __wbg_smileswriteerror_free: (a: number, b: number) => void;
|
|
2517
3722
|
readonly __wbg_smileswriteparams_free: (a: number, b: number) => void;
|
|
2518
3723
|
readonly __wbg_sparsebitfingerprint_free: (a: number, b: number) => void;
|
|
2519
3724
|
readonly __wbg_sparsecountfingerprint32_free: (a: number, b: number) => void;
|
|
2520
3725
|
readonly __wbg_sparsecountfingerprint_free: (a: number, b: number) => void;
|
|
3726
|
+
readonly __wbg_stereoerror_free: (a: number, b: number) => void;
|
|
3727
|
+
readonly __wbg_stereogroup_free: (a: number, b: number) => void;
|
|
2521
3728
|
readonly __wbg_stereoreaderror_free: (a: number, b: number) => void;
|
|
3729
|
+
readonly __wbg_structuretagparams_free: (a: number, b: number) => void;
|
|
2522
3730
|
readonly __wbg_substancegroup_free: (a: number, b: number) => void;
|
|
2523
3731
|
readonly __wbg_substancegroupid_free: (a: number, b: number) => void;
|
|
2524
3732
|
readonly __wbg_substancegroupkind_free: (a: number, b: number) => void;
|
|
2525
3733
|
readonly __wbg_substructmatcherror_free: (a: number, b: number) => void;
|
|
2526
3734
|
readonly __wbg_substructmatchparams_free: (a: number, b: number) => void;
|
|
3735
|
+
readonly __wbg_supportmatrixentry_free: (a: number, b: number) => void;
|
|
3736
|
+
readonly __wbg_templateattachment_free: (a: number, b: number) => void;
|
|
3737
|
+
readonly __wbg_templateattachmentorder_free: (a: number, b: number) => void;
|
|
3738
|
+
readonly __wbg_templateattachmentordererror_free: (a: number, b: number) => void;
|
|
3739
|
+
readonly __wbg_tetrahedralstereo_free: (a: number, b: number) => void;
|
|
2527
3740
|
readonly __wbg_topologicalfingerprinterror_free: (a: number, b: number) => void;
|
|
2528
3741
|
readonly __wbg_topologicalfingerprintoutput_free: (a: number, b: number) => void;
|
|
2529
3742
|
readonly __wbg_topologicalfingerprintoutputrequest_free: (a: number, b: number) => void;
|
|
@@ -2536,6 +3749,8 @@ export interface InitOutput {
|
|
|
2536
3749
|
readonly __wbg_topologicaltorsionpathscoreerror_free: (a: number, b: number) => void;
|
|
2537
3750
|
readonly __wbg_topologicaltorsionreaderror_free: (a: number, b: number) => void;
|
|
2538
3751
|
readonly __wbg_topologicaltorsionsettings_free: (a: number, b: number) => void;
|
|
3752
|
+
readonly __wbg_topologyblock_free: (a: number, b: number) => void;
|
|
3753
|
+
readonly __wbg_transformerror_free: (a: number, b: number) => void;
|
|
2539
3754
|
readonly __wbg_valenceerror_free: (a: number, b: number) => void;
|
|
2540
3755
|
readonly __wbg_valenceparams_free: (a: number, b: number) => void;
|
|
2541
3756
|
readonly __wbg_xyzreaderror_free: (a: number, b: number) => void;
|
|
@@ -2546,13 +3761,37 @@ export interface InitOutput {
|
|
|
2546
3761
|
readonly addhsparams_explicitOnly: (a: number) => number;
|
|
2547
3762
|
readonly addhsparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
2548
3763
|
readonly addhsparams_onlyOnAtoms: (a: number) => any;
|
|
3764
|
+
readonly addhsparams_set_addCoords: (a: number, b: any) => [number, number];
|
|
3765
|
+
readonly addhsparams_set_addResidueInfo: (a: number, b: any) => [number, number];
|
|
3766
|
+
readonly addhsparams_set_explicitOnly: (a: number, b: any) => [number, number];
|
|
3767
|
+
readonly addhsparams_set_onlyOnAtoms: (a: number, b: any) => [number, number];
|
|
3768
|
+
readonly addhsparams_set_skipQueries: (a: number, b: any) => [number, number];
|
|
2549
3769
|
readonly addhsparams_skipQueries: (a: number) => number;
|
|
2550
3770
|
readonly aromaticityerror_cause: (a: number) => [number, number, number];
|
|
2551
3771
|
readonly aromaticityerror_domain: (a: number) => [number, number];
|
|
2552
3772
|
readonly aromaticityerror_kind: (a: number) => [number, number];
|
|
2553
3773
|
readonly aromaticityerror_message: (a: number) => [number, number];
|
|
2554
3774
|
readonly aromaticityparams_model: (a: number) => number;
|
|
2555
|
-
readonly aromaticityparams_new: (a:
|
|
3775
|
+
readonly aromaticityparams_new: (a: any) => [number, number, number];
|
|
3776
|
+
readonly aromaticityparams_set_model: (a: number, b: any) => [number, number];
|
|
3777
|
+
readonly atom_atomMap: (a: number) => any;
|
|
3778
|
+
readonly atom_atomicNumber: (a: number) => number;
|
|
3779
|
+
readonly atom_chiralTag: (a: number) => number;
|
|
3780
|
+
readonly atom_chiralTagCode: (a: number) => number;
|
|
3781
|
+
readonly atom_chiralTagName: (a: number) => [number, number];
|
|
3782
|
+
readonly atom_cipDescriptor: (a: number) => [number, number, number];
|
|
3783
|
+
readonly atom_cipNeighborOrder: (a: number) => [number, number, number];
|
|
3784
|
+
readonly atom_cipRank: (a: number) => [number, number, number];
|
|
3785
|
+
readonly atom_element: (a: number) => [number, number, number];
|
|
3786
|
+
readonly atom_explicitHydrogens: (a: number) => number;
|
|
3787
|
+
readonly atom_formalCharge: (a: number) => number;
|
|
3788
|
+
readonly atom_hybridization: (a: number) => number;
|
|
3789
|
+
readonly atom_id: (a: number) => number;
|
|
3790
|
+
readonly atom_isAromatic: (a: number) => number;
|
|
3791
|
+
readonly atom_isotope: (a: number) => any;
|
|
3792
|
+
readonly atom_noImplicit: (a: number) => number;
|
|
3793
|
+
readonly atom_radicalElectrons: (a: number) => number;
|
|
3794
|
+
readonly atom_templateAttachmentOrder: (a: number) => any;
|
|
2556
3795
|
readonly atomcodeexplanation_branchCount: (a: number) => number;
|
|
2557
3796
|
readonly atomcodeexplanation_chirality: (a: number) => any;
|
|
2558
3797
|
readonly atomcodeexplanation_fromCode: (a: any, b: any, c: any) => [number, number, number];
|
|
@@ -2563,11 +3802,18 @@ export interface InitOutput {
|
|
|
2563
3802
|
readonly atomcodeexplanationerror_domain: (a: number) => [number, number];
|
|
2564
3803
|
readonly atomcodeexplanationerror_kind: (a: number) => [number, number];
|
|
2565
3804
|
readonly atomcodeexplanationerror_message: (a: number) => [number, number];
|
|
3805
|
+
readonly atommetadata_degree: (a: number) => number;
|
|
3806
|
+
readonly atommetadata_explicitValence: (a: number) => number;
|
|
3807
|
+
readonly atommetadata_implicitHydrogens: (a: number) => number;
|
|
3808
|
+
readonly atommetadata_totalHydrogens: (a: number) => number;
|
|
3809
|
+
readonly atommetadata_totalValence: (a: number) => number;
|
|
2566
3810
|
readonly atompairatomcoderesult_code: (a: number) => number;
|
|
2567
3811
|
readonly atompairatomcoderesult_molecule: (a: number) => number;
|
|
2568
3812
|
readonly atompairatominvariantsgenerator_includeChirality: (a: number) => number;
|
|
2569
3813
|
readonly atompairatominvariantsgenerator_infoString: (a: number) => [number, number];
|
|
2570
3814
|
readonly atompairatominvariantsgenerator_new: (a: any, b: any) => [number, number, number];
|
|
3815
|
+
readonly atompairatominvariantsgenerator_set_includeChirality: (a: number, b: any) => [number, number];
|
|
3816
|
+
readonly atompairatominvariantsgenerator_set_topologicalTorsionCorrection: (a: number, b: any) => [number, number];
|
|
2571
3817
|
readonly atompairatominvariantsgenerator_toJson: (a: number) => [number, number];
|
|
2572
3818
|
readonly atompairatominvariantsgenerator_topologicalTorsionCorrection: (a: number) => number;
|
|
2573
3819
|
readonly atompairfingerprintparams_atomInvariantsGenerator: (a: number) => any;
|
|
@@ -2578,6 +3824,14 @@ export interface InitOutput {
|
|
|
2578
3824
|
readonly atompairfingerprintparams_generator: (a: number) => number;
|
|
2579
3825
|
readonly atompairfingerprintparams_ignoreAtoms: (a: number) => any;
|
|
2580
3826
|
readonly atompairfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
|
|
3827
|
+
readonly atompairfingerprintparams_set_atomInvariantsGenerator: (a: number, b: any) => [number, number];
|
|
3828
|
+
readonly atompairfingerprintparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3829
|
+
readonly atompairfingerprintparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
|
|
3830
|
+
readonly atompairfingerprintparams_set_customBondInvariants: (a: number, b: any) => [number, number];
|
|
3831
|
+
readonly atompairfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
|
|
3832
|
+
readonly atompairfingerprintparams_set_generator: (a: number, b: any) => [number, number];
|
|
3833
|
+
readonly atompairfingerprintparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
|
|
3834
|
+
readonly atompairfingerprintparams_set_useLegacyStereoPerception: (a: number, b: any) => [number, number];
|
|
2581
3835
|
readonly atompairfingerprintparams_useLegacyStereoPerception: (a: number) => number;
|
|
2582
3836
|
readonly atompairparams_bitsPerFeature: (a: number) => number;
|
|
2583
3837
|
readonly atompairparams_countBounds: (a: number) => any;
|
|
@@ -2588,6 +3842,14 @@ export interface InitOutput {
|
|
|
2588
3842
|
readonly atompairparams_maxDistance: (a: number) => number;
|
|
2589
3843
|
readonly atompairparams_minDistance: (a: number) => number;
|
|
2590
3844
|
readonly atompairparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
|
|
3845
|
+
readonly atompairparams_set_bitsPerFeature: (a: number, b: any) => [number, number];
|
|
3846
|
+
readonly atompairparams_set_countBounds: (a: number, b: any) => [number, number];
|
|
3847
|
+
readonly atompairparams_set_countSimulation: (a: number, b: any) => [number, number];
|
|
3848
|
+
readonly atompairparams_set_fpSize: (a: number, b: any) => [number, number];
|
|
3849
|
+
readonly atompairparams_set_includeChirality: (a: number, b: any) => [number, number];
|
|
3850
|
+
readonly atompairparams_set_maxDistance: (a: number, b: any) => [number, number];
|
|
3851
|
+
readonly atompairparams_set_minDistance: (a: number, b: any) => [number, number];
|
|
3852
|
+
readonly atompairparams_set_use2d: (a: number, b: any) => [number, number];
|
|
2591
3853
|
readonly atompairparams_toJson: (a: number) => [number, number];
|
|
2592
3854
|
readonly atompairparams_use2d: (a: number) => number;
|
|
2593
3855
|
readonly atompairparams_withJson: (a: number, b: number, c: number) => [number, number, number];
|
|
@@ -2605,6 +3867,15 @@ export interface InitOutput {
|
|
|
2605
3867
|
readonly atompairsparameters_numPiBits: () => number;
|
|
2606
3868
|
readonly atompairsparameters_numTypeBits: () => number;
|
|
2607
3869
|
readonly atompairsparameters_version: () => [number, number];
|
|
3870
|
+
readonly atompositionparams_conformerId: (a: number) => any;
|
|
3871
|
+
readonly atompositionparams_new: (a: any) => [number, number, number];
|
|
3872
|
+
readonly atompositionparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3873
|
+
readonly atomspec_new: (a: number) => number;
|
|
3874
|
+
readonly atomspec_withAtomMap: (a: number, b: any) => [number, number, number];
|
|
3875
|
+
readonly atomspec_withExplicitHydrogens: (a: number, b: any) => [number, number, number];
|
|
3876
|
+
readonly atomspec_withFormalCharge: (a: number, b: any) => [number, number, number];
|
|
3877
|
+
readonly atomspec_withIsotope: (a: number, b: any) => [number, number, number];
|
|
3878
|
+
readonly atomspec_withNoImplicit: (a: number, b: any) => [number, number, number];
|
|
2608
3879
|
readonly avalonengineerror_domain: (a: number) => [number, number];
|
|
2609
3880
|
readonly avalonengineerror_kind: (a: number) => [number, number];
|
|
2610
3881
|
readonly avalonengineerror_reason: (a: number) => [number, number];
|
|
@@ -2633,6 +3904,10 @@ export interface InitOutput {
|
|
|
2633
3904
|
readonly batchexportparams_nJobs: (a: number) => any;
|
|
2634
3905
|
readonly batchexportparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
2635
3906
|
readonly batchexportparams_progressBar: (a: number) => any;
|
|
3907
|
+
readonly batchexportparams_set_errors: (a: number, b: any) => [number, number];
|
|
3908
|
+
readonly batchexportparams_set_format: (a: number, b: any) => [number, number];
|
|
3909
|
+
readonly batchexportparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
3910
|
+
readonly batchexportparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
2636
3911
|
readonly batchexportreport_errors: (a: number) => [number, number];
|
|
2637
3912
|
readonly batchexportreport_failed: (a: number) => number;
|
|
2638
3913
|
readonly batchexportreport_success: (a: number) => number;
|
|
@@ -2652,12 +3927,18 @@ export interface InitOutput {
|
|
|
2652
3927
|
readonly batchfingerprintoutputerror_message: (a: number) => [number, number];
|
|
2653
3928
|
readonly batchparams_errors: (a: number) => any;
|
|
2654
3929
|
readonly batchparams_nJobs: (a: number) => any;
|
|
2655
|
-
readonly batchparams_new: (a:
|
|
3930
|
+
readonly batchparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
2656
3931
|
readonly batchparams_progressBar: (a: number) => any;
|
|
3932
|
+
readonly batchparams_set_errors: (a: number, b: any) => [number, number];
|
|
3933
|
+
readonly batchparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
3934
|
+
readonly batchparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
2657
3935
|
readonly batchqueryparams_nJobs: (a: number) => any;
|
|
2658
3936
|
readonly batchqueryparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
2659
3937
|
readonly batchqueryparams_progressBar: (a: number) => any;
|
|
2660
3938
|
readonly batchqueryparams_progressCallback: (a: number) => any;
|
|
3939
|
+
readonly batchqueryparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
3940
|
+
readonly batchqueryparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
3941
|
+
readonly batchqueryparams_set_progressCallback: (a: number, b: any) => [number, number];
|
|
2661
3942
|
readonly batchrecord_error: (a: number) => number;
|
|
2662
3943
|
readonly batchrecord_errorValue: (a: number) => any;
|
|
2663
3944
|
readonly batchrecord_molecule: (a: number) => number;
|
|
@@ -2669,6 +3950,23 @@ export interface InitOutput {
|
|
|
2669
3950
|
readonly batchvalidationerror_message: (a: number) => [number, number];
|
|
2670
3951
|
readonly batchvalidationerror_reason: (a: number) => any;
|
|
2671
3952
|
readonly batchvalidationerror_recordErrors: (a: number) => [number, number];
|
|
3953
|
+
readonly bond_begin: (a: number) => number;
|
|
3954
|
+
readonly bond_cipDescriptor: (a: number) => [number, number, number];
|
|
3955
|
+
readonly bond_cipNeighborOrder: (a: number) => [number, number, number];
|
|
3956
|
+
readonly bond_direction: (a: number) => number;
|
|
3957
|
+
readonly bond_directionCode: (a: number) => number;
|
|
3958
|
+
readonly bond_directionName: (a: number) => [number, number];
|
|
3959
|
+
readonly bond_end: (a: number) => number;
|
|
3960
|
+
readonly bond_id: (a: number) => number;
|
|
3961
|
+
readonly bond_isAromatic: (a: number) => number;
|
|
3962
|
+
readonly bond_order: (a: number) => number;
|
|
3963
|
+
readonly bond_orderCode: (a: number) => number;
|
|
3964
|
+
readonly bond_orderName: (a: number) => [number, number];
|
|
3965
|
+
readonly bond_stereo: (a: number) => number;
|
|
3966
|
+
readonly bond_stereoAtoms: (a: number) => any;
|
|
3967
|
+
readonly bond_stereoCode: (a: number) => number;
|
|
3968
|
+
readonly bond_stereoName: (a: number) => [number, number];
|
|
3969
|
+
readonly bondspec_new: (a: any, b: any, c: any) => [number, number, number];
|
|
2672
3970
|
readonly chemistryproblem_error: (a: number) => [number, number, number];
|
|
2673
3971
|
readonly chemistryproblem_operation: (a: number) => number;
|
|
2674
3972
|
readonly chemistryproblemerror_cause: (a: number) => any;
|
|
@@ -2676,6 +3974,21 @@ export interface InitOutput {
|
|
|
2676
3974
|
readonly chemistryproblemerror_kind: (a: number) => [number, number];
|
|
2677
3975
|
readonly chemistryproblemerror_message: (a: number) => [number, number];
|
|
2678
3976
|
readonly chemistryproblemreport_problems: (a: number) => [number, number];
|
|
3977
|
+
readonly cipdescriptorerror_cause: (a: number) => [number, number, number];
|
|
3978
|
+
readonly cipdescriptorerror_kind: (a: number) => [number, number];
|
|
3979
|
+
readonly cipdescriptorerror_message: (a: number) => [number, number];
|
|
3980
|
+
readonly cipdescriptorerror_value: (a: number) => [number, number, number];
|
|
3981
|
+
readonly ciplabelererror_cause: (a: number) => [number, number, number];
|
|
3982
|
+
readonly ciplabelererror_domain: (a: number) => [number, number];
|
|
3983
|
+
readonly ciplabelererror_kind: (a: number) => [number, number];
|
|
3984
|
+
readonly ciplabelererror_message: (a: number) => [number, number];
|
|
3985
|
+
readonly ciplabeloptions_atoms: (a: number) => any;
|
|
3986
|
+
readonly ciplabeloptions_bonds: (a: number) => any;
|
|
3987
|
+
readonly ciplabeloptions_maxRecursiveIterations: (a: number) => number;
|
|
3988
|
+
readonly ciplabeloptions_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3989
|
+
readonly ciplabeloptions_set_atoms: (a: number, b: any) => [number, number];
|
|
3990
|
+
readonly ciplabeloptions_set_bonds: (a: number, b: any) => [number, number];
|
|
3991
|
+
readonly ciplabeloptions_set_maxRecursiveIterations: (a: number, b: any) => [number, number];
|
|
2679
3992
|
readonly ciprankerror_actual: (a: number) => any;
|
|
2680
3993
|
readonly ciprankerror_atom: (a: number) => any;
|
|
2681
3994
|
readonly ciprankerror_atomCount: (a: number) => any;
|
|
@@ -2695,8 +4008,68 @@ export interface InitOutput {
|
|
|
2695
4008
|
readonly compiledquery_numAtoms: (a: number) => number;
|
|
2696
4009
|
readonly compiledquery_numBonds: (a: number) => number;
|
|
2697
4010
|
readonly compiledquery_query: (a: number) => number;
|
|
4011
|
+
readonly conformer2d_coordinates: (a: number) => any;
|
|
4012
|
+
readonly conformer2d_id: (a: number) => number;
|
|
4013
|
+
readonly conformer2d_props: (a: number) => [number, number, number];
|
|
4014
|
+
readonly conformer3d_coordinates: (a: number) => any;
|
|
4015
|
+
readonly conformer3d_id: (a: number) => number;
|
|
4016
|
+
readonly conformer3d_is3d: (a: number) => number;
|
|
4017
|
+
readonly conformer3d_props: (a: number) => [number, number, number];
|
|
4018
|
+
readonly coordinate2dinputparams_new: (a: any) => [number, number, number];
|
|
4019
|
+
readonly coordinate2dinputparams_set_zPolicy: (a: number, b: any) => [number, number];
|
|
4020
|
+
readonly coordinate2dinputparams_zPolicy: (a: number) => number;
|
|
4021
|
+
readonly coordinate3dinputparams_is3d: (a: number) => number;
|
|
4022
|
+
readonly coordinate3dinputparams_new: (a: any) => [number, number, number];
|
|
4023
|
+
readonly coordinate3dinputparams_set_is3d: (a: number, b: any) => [number, number];
|
|
4024
|
+
readonly coordinate3dreaderror_conformerId: (a: number) => number;
|
|
4025
|
+
readonly coordinate3dreaderror_count: (a: number) => number;
|
|
4026
|
+
readonly coordinate3dreaderror_domain: (a: number) => [number, number];
|
|
4027
|
+
readonly coordinate3dreaderror_kind: (a: number) => [number, number];
|
|
4028
|
+
readonly coordinate3dreaderror_message: (a: number) => [number, number];
|
|
4029
|
+
readonly coordinateblock_conformers2d: (a: number) => any;
|
|
4030
|
+
readonly coordinateblock_conformers3d: (a: number) => any;
|
|
4031
|
+
readonly coordinateblock_sourceConformerOrder: (a: number) => any;
|
|
4032
|
+
readonly coordinateblock_sourceCoordinateDim: (a: number) => any;
|
|
4033
|
+
readonly coordinateinputerror_cause: (a: number) => [number, number, number];
|
|
4034
|
+
readonly coordinateinputerror_domain: (a: number) => [number, number];
|
|
4035
|
+
readonly coordinateinputerror_kind: (a: number) => [number, number];
|
|
4036
|
+
readonly coordinateinputerror_message: (a: number) => [number, number];
|
|
4037
|
+
readonly coordinatezpolicy_Error: () => number;
|
|
4038
|
+
readonly coordinatezpolicy_Ignore: () => number;
|
|
4039
|
+
readonly coordinatezpolicy_RequireZero: () => number;
|
|
4040
|
+
readonly coordinatezpolicy_fromName: (a: number, b: number) => [number, number, number];
|
|
2698
4041
|
readonly crippentotals_logp: (a: number) => number;
|
|
2699
4042
|
readonly crippentotals_molarRefractivity: (a: number) => number;
|
|
4043
|
+
readonly cxcoordinateselection_auto: () => number;
|
|
4044
|
+
readonly cxcoordinateselection_threeD: (a: any) => [number, number, number];
|
|
4045
|
+
readonly cxcoordinateselection_twoD: (a: any) => [number, number, number];
|
|
4046
|
+
readonly cxsmilesfields_ALL: () => number;
|
|
4047
|
+
readonly cxsmilesfields_ALL_BUT_COORDS: () => number;
|
|
4048
|
+
readonly cxsmilesfields_ATOM_LABELS: () => number;
|
|
4049
|
+
readonly cxsmilesfields_ATOM_PROPS: () => number;
|
|
4050
|
+
readonly cxsmilesfields_BOND_ATROPISOMER: () => number;
|
|
4051
|
+
readonly cxsmilesfields_BOND_CFG: () => number;
|
|
4052
|
+
readonly cxsmilesfields_COORDINATE_BONDS: () => number;
|
|
4053
|
+
readonly cxsmilesfields_COORDS: () => number;
|
|
4054
|
+
readonly cxsmilesfields_ENHANCED_STEREO: () => number;
|
|
4055
|
+
readonly cxsmilesfields_HYDROGEN_BONDS: () => number;
|
|
4056
|
+
readonly cxsmilesfields_LINKNODES: () => number;
|
|
4057
|
+
readonly cxsmilesfields_MOLFILE_VALUES: () => number;
|
|
4058
|
+
readonly cxsmilesfields_NONE: () => number;
|
|
4059
|
+
readonly cxsmilesfields_POLYMER: () => number;
|
|
4060
|
+
readonly cxsmilesfields_RADICALS: () => number;
|
|
4061
|
+
readonly cxsmilesfields_SGROUPS: () => number;
|
|
4062
|
+
readonly cxsmilesfields_ZERO_BONDS: () => number;
|
|
4063
|
+
readonly cxsmilesfields_bits: (a: number) => number;
|
|
4064
|
+
readonly cxsmilesfields_contains: (a: number, b: number) => number;
|
|
4065
|
+
readonly cxsmilesfields_or: (a: number, b: number) => number;
|
|
4066
|
+
readonly cxsmileswriteparams_coordinateSelection: (a: number) => number;
|
|
4067
|
+
readonly cxsmileswriteparams_fields: (a: number) => number;
|
|
4068
|
+
readonly cxsmileswriteparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
4069
|
+
readonly cxsmileswriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
|
|
4070
|
+
readonly cxsmileswriteparams_set_fields: (a: number, b: any) => [number, number];
|
|
4071
|
+
readonly cxsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
|
|
4072
|
+
readonly cxsmileswriteparams_smiles: (a: number) => number;
|
|
2700
4073
|
readonly densematrix_dimension: (a: number) => number;
|
|
2701
4074
|
readonly densematrix_get: (a: number, b: any, c: any) => [number, number, number];
|
|
2702
4075
|
readonly densematrix_values: (a: number) => [number, number];
|
|
@@ -2724,8 +4097,12 @@ export interface InitOutput {
|
|
|
2724
4097
|
readonly descriptorreaderror_message: (a: number) => [number, number];
|
|
2725
4098
|
readonly distancematrix3dparams_conformerId: (a: number) => any;
|
|
2726
4099
|
readonly distancematrix3dparams_new: (a: any, b: any) => [number, number, number];
|
|
4100
|
+
readonly distancematrix3dparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4101
|
+
readonly distancematrix3dparams_set_useAtomWeights: (a: number, b: any) => [number, number];
|
|
2727
4102
|
readonly distancematrix3dparams_useAtomWeights: (a: number) => number;
|
|
2728
4103
|
readonly distancematrixparams_new: (a: any, b: any) => [number, number, number];
|
|
4104
|
+
readonly distancematrixparams_set_useAtomWeights: (a: number, b: any) => [number, number];
|
|
4105
|
+
readonly distancematrixparams_set_useBondOrder: (a: number, b: any) => [number, number];
|
|
2729
4106
|
readonly distancematrixparams_useAtomWeights: (a: number) => number;
|
|
2730
4107
|
readonly distancematrixparams_useBondOrder: (a: number) => number;
|
|
2731
4108
|
readonly elementInfo: (a: number) => number;
|
|
@@ -2742,9 +4119,15 @@ export interface InitOutput {
|
|
|
2742
4119
|
readonly elementinfo_symbol: (a: number) => [number, number];
|
|
2743
4120
|
readonly elementinfo_valences: (a: number) => [number, number];
|
|
2744
4121
|
readonly explainPathScore: (a: any, b: any) => [number, number, number];
|
|
4122
|
+
readonly featureSpec: (a: number, b: number) => any;
|
|
4123
|
+
readonly featureSpecs: () => number;
|
|
4124
|
+
readonly featurespec_category: (a: number) => [number, number];
|
|
4125
|
+
readonly featurespec_docs: (a: number) => [number, number];
|
|
4126
|
+
readonly featurespec_name: (a: number) => [number, number];
|
|
4127
|
+
readonly featurespeciter_next: (a: number) => any;
|
|
2745
4128
|
readonly fingerprintLayeredQueryWithOutputWithParams: (a: number, b: number) => [number, number, number];
|
|
2746
4129
|
readonly fingerprintLayeredQueryWithParams: (a: number, b: number) => [number, number, number];
|
|
2747
|
-
readonly fingerprintPatternQuery: (a: number) => [number, number, number];
|
|
4130
|
+
readonly fingerprintPatternQuery: (a: number, b: any) => [number, number, number];
|
|
2748
4131
|
readonly fingerprintPatternQueryWithParams: (a: number, b: number) => [number, number, number];
|
|
2749
4132
|
readonly fingerprintTopologicalQueryWithOutputWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
2750
4133
|
readonly fingerprintTopologicalQueryWithParams: (a: number, b: number) => [number, number, number];
|
|
@@ -2777,6 +4160,31 @@ export interface InitOutput {
|
|
|
2777
4160
|
readonly fingerprintpreparationerror_domain: (a: number) => [number, number];
|
|
2778
4161
|
readonly fingerprintpreparationerror_kind: (a: number) => [number, number];
|
|
2779
4162
|
readonly fingerprintpreparationerror_message: (a: number) => [number, number];
|
|
4163
|
+
readonly fragmentcxsmileswriteparams_atomSymbols: (a: number) => any;
|
|
4164
|
+
readonly fragmentcxsmileswriteparams_atoms: (a: number) => any;
|
|
4165
|
+
readonly fragmentcxsmileswriteparams_bondSymbols: (a: number) => any;
|
|
4166
|
+
readonly fragmentcxsmileswriteparams_bonds: (a: number) => any;
|
|
4167
|
+
readonly fragmentcxsmileswriteparams_cx: (a: number) => number;
|
|
4168
|
+
readonly fragmentcxsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
4169
|
+
readonly fragmentcxsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
|
|
4170
|
+
readonly fragmentcxsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
|
|
4171
|
+
readonly fragmentcxsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
|
|
4172
|
+
readonly fragmentcxsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
|
|
4173
|
+
readonly fragmentcxsmileswriteparams_set_cx: (a: number, b: any) => [number, number];
|
|
4174
|
+
readonly fragmentsmileswriteparams_atomSymbols: (a: number) => any;
|
|
4175
|
+
readonly fragmentsmileswriteparams_atoms: (a: number) => any;
|
|
4176
|
+
readonly fragmentsmileswriteparams_bondSymbols: (a: number) => any;
|
|
4177
|
+
readonly fragmentsmileswriteparams_bonds: (a: number) => any;
|
|
4178
|
+
readonly fragmentsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
4179
|
+
readonly fragmentsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
|
|
4180
|
+
readonly fragmentsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
|
|
4181
|
+
readonly fragmentsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
|
|
4182
|
+
readonly fragmentsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
|
|
4183
|
+
readonly fragmentsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
|
|
4184
|
+
readonly fragmentsmileswriteparams_smiles: (a: number) => number;
|
|
4185
|
+
readonly functionstatus_explanation: (a: number) => any;
|
|
4186
|
+
readonly functionstatus_kind: (a: number) => [number, number];
|
|
4187
|
+
readonly functionstatus_reference: (a: number) => any;
|
|
2780
4188
|
readonly hydrogenerror_cause: (a: number) => [number, number, number];
|
|
2781
4189
|
readonly hydrogenerror_domain: (a: number) => [number, number];
|
|
2782
4190
|
readonly hydrogenerror_kind: (a: number) => [number, number];
|
|
@@ -2803,6 +4211,9 @@ export interface InitOutput {
|
|
|
2803
4211
|
readonly kekulizeparams_markAtomsBonds: (a: number) => number;
|
|
2804
4212
|
readonly kekulizeparams_maxBacktracks: (a: number) => number;
|
|
2805
4213
|
readonly kekulizeparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
4214
|
+
readonly kekulizeparams_set_canonical: (a: number, b: any) => [number, number];
|
|
4215
|
+
readonly kekulizeparams_set_markAtomsBonds: (a: number, b: any) => [number, number];
|
|
4216
|
+
readonly kekulizeparams_set_maxBacktracks: (a: number, b: any) => [number, number];
|
|
2806
4217
|
readonly labuteasacontributions_asa: (a: number) => number;
|
|
2807
4218
|
readonly labuteasacontributions_atomContributions: (a: number) => [number, number];
|
|
2808
4219
|
readonly labuteasacontributions_hydrogenContribution: (a: number) => number;
|
|
@@ -2821,6 +4232,14 @@ export interface InitOutput {
|
|
|
2821
4232
|
readonly layeredfingerprintparams_minPath: (a: number) => number;
|
|
2822
4233
|
readonly layeredfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
|
|
2823
4234
|
readonly layeredfingerprintparams_setOnlyBits: (a: number) => any;
|
|
4235
|
+
readonly layeredfingerprintparams_set_atomCounts: (a: number, b: any) => [number, number];
|
|
4236
|
+
readonly layeredfingerprintparams_set_branchedPaths: (a: number, b: any) => [number, number];
|
|
4237
|
+
readonly layeredfingerprintparams_set_fpSize: (a: number, b: any) => [number, number];
|
|
4238
|
+
readonly layeredfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
|
|
4239
|
+
readonly layeredfingerprintparams_set_layers: (a: number, b: any) => [number, number];
|
|
4240
|
+
readonly layeredfingerprintparams_set_maxPath: (a: number, b: any) => [number, number];
|
|
4241
|
+
readonly layeredfingerprintparams_set_minPath: (a: number, b: any) => [number, number];
|
|
4242
|
+
readonly layeredfingerprintparams_set_setOnlyBits: (a: number, b: any) => [number, number];
|
|
2824
4243
|
readonly layeredfingerprintresult_atomCounts: (a: number) => any;
|
|
2825
4244
|
readonly layeredfingerprintresult_fingerprint: (a: number) => number;
|
|
2826
4245
|
readonly legacytopologicaltorsionparams_bitsPerEntry: (a: number) => number;
|
|
@@ -2831,7 +4250,17 @@ export interface InitOutput {
|
|
|
2831
4250
|
readonly legacytopologicaltorsionparams_ignoreAtoms: (a: number) => any;
|
|
2832
4251
|
readonly legacytopologicaltorsionparams_includeChirality: (a: number) => number;
|
|
2833
4252
|
readonly legacytopologicaltorsionparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
|
|
4253
|
+
readonly legacytopologicaltorsionparams_set_bitsPerEntry: (a: number, b: any) => [number, number];
|
|
4254
|
+
readonly legacytopologicaltorsionparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
|
|
4255
|
+
readonly legacytopologicaltorsionparams_set_fpSize: (a: number, b: any) => [number, number];
|
|
4256
|
+
readonly legacytopologicaltorsionparams_set_fromAtoms: (a: number, b: any) => [number, number];
|
|
4257
|
+
readonly legacytopologicaltorsionparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
|
|
4258
|
+
readonly legacytopologicaltorsionparams_set_includeChirality: (a: number, b: any) => [number, number];
|
|
4259
|
+
readonly legacytopologicaltorsionparams_set_torsionAtomCount: (a: number, b: any) => [number, number];
|
|
2834
4260
|
readonly legacytopologicaltorsionparams_torsionAtomCount: (a: number) => number;
|
|
4261
|
+
readonly ligandref_atom: (a: number) => any;
|
|
4262
|
+
readonly ligandref_isImplicitHydrogen: (a: number) => number;
|
|
4263
|
+
readonly ligandref_new: (a: any) => [number, number, number];
|
|
2835
4264
|
readonly maccsfingerprinterror_bit: (a: number) => any;
|
|
2836
4265
|
readonly maccsfingerprinterror_cause: (a: number) => any;
|
|
2837
4266
|
readonly maccsfingerprinterror_domain: (a: number) => [number, number];
|
|
@@ -2841,6 +4270,7 @@ export interface InitOutput {
|
|
|
2841
4270
|
readonly maccsfingerprinterror_reason: (a: number) => any;
|
|
2842
4271
|
readonly maccsfingerprintparams_nBits: (a: number) => number;
|
|
2843
4272
|
readonly maccsfingerprintparams_new: (a: any) => [number, number, number];
|
|
4273
|
+
readonly maccsfingerprintparams_set_nBits: (a: number, b: any) => [number, number];
|
|
2844
4274
|
readonly matcherror_cause: (a: number) => [number, number, number];
|
|
2845
4275
|
readonly matcherror_domain: (a: number) => [number, number];
|
|
2846
4276
|
readonly matcherror_kind: (a: number) => [number, number];
|
|
@@ -2936,6 +4366,10 @@ export interface InitOutput {
|
|
|
2936
4366
|
readonly mol2readparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
2937
4367
|
readonly mol2readparams_removeHs: (a: number) => number;
|
|
2938
4368
|
readonly mol2readparams_sanitize: (a: number) => number;
|
|
4369
|
+
readonly mol2readparams_set_cleanupSubstructures: (a: number, b: any) => [number, number];
|
|
4370
|
+
readonly mol2readparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
4371
|
+
readonly mol2readparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
4372
|
+
readonly mol2readparams_set_variant: (a: number, b: any) => [number, number];
|
|
2939
4373
|
readonly mol2readparams_variant: (a: number) => number;
|
|
2940
4374
|
readonly molblockwriteparams_coordinateSelection: (a: number) => number;
|
|
2941
4375
|
readonly molblockwriteparams_force2d: (a: number) => number;
|
|
@@ -2945,6 +4379,13 @@ export interface InitOutput {
|
|
|
2945
4379
|
readonly molblockwriteparams_kekulize: (a: number) => number;
|
|
2946
4380
|
readonly molblockwriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
|
|
2947
4381
|
readonly molblockwriteparams_precision: (a: number) => number;
|
|
4382
|
+
readonly molblockwriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
|
|
4383
|
+
readonly molblockwriteparams_set_force2d: (a: number, b: any) => [number, number];
|
|
4384
|
+
readonly molblockwriteparams_set_format: (a: number, b: any) => [number, number];
|
|
4385
|
+
readonly molblockwriteparams_set_includeCoordinates: (a: number, b: any) => [number, number];
|
|
4386
|
+
readonly molblockwriteparams_set_includeStereo: (a: number, b: any) => [number, number];
|
|
4387
|
+
readonly molblockwriteparams_set_kekulize: (a: number, b: any) => [number, number];
|
|
4388
|
+
readonly molblockwriteparams_set_precision: (a: number, b: any) => [number, number];
|
|
2948
4389
|
readonly molcoordinateselection_Auto: () => number;
|
|
2949
4390
|
readonly molcoordinateselection_ThreeD: (a: any) => [number, number, number];
|
|
2950
4391
|
readonly molcoordinateselection_TwoD: (a: any) => [number, number, number];
|
|
@@ -2966,20 +4407,31 @@ export interface InitOutput {
|
|
|
2966
4407
|
readonly molecularioerror_stage: (a: number) => any;
|
|
2967
4408
|
readonly molecularioerror_threeD: (a: number) => any;
|
|
2968
4409
|
readonly molecularioerror_twoD: (a: number) => any;
|
|
2969
|
-
readonly
|
|
4410
|
+
readonly molecule_add3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
4411
|
+
readonly molecule_add3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
4412
|
+
readonly molecule_addHydrogens: (a: number, b: any) => [number, number];
|
|
2970
4413
|
readonly molecule_addHydrogensWithParams: (a: number, b: any) => [number, number];
|
|
2971
|
-
readonly molecule_assignAromaticity: (a: number) => [number, number];
|
|
4414
|
+
readonly molecule_assignAromaticity: (a: number, b: any) => [number, number];
|
|
2972
4415
|
readonly molecule_assignAromaticityWithParams: (a: number, b: number) => [number, number];
|
|
4416
|
+
readonly molecule_assignChiralTagsFromStructure: (a: number, b: any) => [number, number];
|
|
4417
|
+
readonly molecule_assignChiralTagsFromStructureWithParams: (a: number, b: number) => [number, number];
|
|
4418
|
+
readonly molecule_assignCipLabels: (a: number, b: any) => [number, number];
|
|
4419
|
+
readonly molecule_assignCipLabelsWithOptions: (a: number, b: number) => [number, number];
|
|
2973
4420
|
readonly molecule_assignRadicals: (a: number) => [number, number];
|
|
2974
|
-
readonly molecule_assignRingFamilies: (a: number) => [number, number];
|
|
4421
|
+
readonly molecule_assignRingFamilies: (a: number, b: any) => [number, number];
|
|
2975
4422
|
readonly molecule_assignRingFamiliesWithParams: (a: number, b: any) => [number, number];
|
|
2976
4423
|
readonly molecule_assignRings: (a: number) => [number, number];
|
|
2977
|
-
readonly molecule_assignValence: (a: number) => [number, number];
|
|
4424
|
+
readonly molecule_assignValence: (a: number, b: any) => [number, number];
|
|
2978
4425
|
readonly molecule_assignValenceWithParams: (a: number, b: number) => [number, number];
|
|
4426
|
+
readonly molecule_atom: (a: number, b: any) => [number, number, number];
|
|
4427
|
+
readonly molecule_atomMetadata: (a: number, b: any) => [number, number, number, number];
|
|
2979
4428
|
readonly molecule_atomProperty: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
2980
4429
|
readonly molecule_atomPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
2981
4430
|
readonly molecule_atomicNumbers: (a: number) => [number, number];
|
|
4431
|
+
readonly molecule_atoms: (a: number) => [number, number];
|
|
4432
|
+
readonly molecule_bond: (a: number, b: any) => [number, number, number];
|
|
2982
4433
|
readonly molecule_bondPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
4434
|
+
readonly molecule_bonds: (a: number) => [number, number];
|
|
2983
4435
|
readonly molecule_chi0: (a: number) => [number, number, number];
|
|
2984
4436
|
readonly molecule_chi0N: (a: number) => [number, number, number];
|
|
2985
4437
|
readonly molecule_chi0NWithParams: (a: number, b: any) => [number, number, number];
|
|
@@ -3006,24 +4458,27 @@ export interface InitOutput {
|
|
|
3006
4458
|
readonly molecule_chiNNWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
3007
4459
|
readonly molecule_chiNV: (a: number, b: any) => [number, number, number];
|
|
3008
4460
|
readonly molecule_chiNVWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
4461
|
+
readonly molecule_cipComputed: (a: number) => [number, number, number];
|
|
4462
|
+
readonly molecule_clear3dConformers: (a: number) => [number, number];
|
|
4463
|
+
readonly molecule_conformers3d: (a: number) => any;
|
|
3009
4464
|
readonly molecule_coordinates2d: (a: number) => [number, number];
|
|
3010
|
-
readonly molecule_coordinates3d: (a: number, b:
|
|
4465
|
+
readonly molecule_coordinates3d: (a: number, b: any) => [number, number, number, number];
|
|
3011
4466
|
readonly molecule_crippenDescriptors: (a: number) => [number, number, number];
|
|
3012
4467
|
readonly molecule_crippenDescriptorsWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
3013
|
-
readonly molecule_detectChemistryProblems: (a: number) => [number, number, number];
|
|
4468
|
+
readonly molecule_detectChemistryProblems: (a: number, b: any) => [number, number, number];
|
|
3014
4469
|
readonly molecule_detectChemistryProblemsWithParams: (a: number, b: any) => [number, number, number];
|
|
3015
|
-
readonly molecule_distanceMatrix: (a: number) => [number, number, number];
|
|
3016
|
-
readonly molecule_distanceMatrix3d: (a: number) => [number, number, number];
|
|
4470
|
+
readonly molecule_distanceMatrix: (a: number, b: any) => [number, number, number];
|
|
4471
|
+
readonly molecule_distanceMatrix3d: (a: number, b: any) => [number, number, number];
|
|
3017
4472
|
readonly molecule_distanceMatrix3dWithParams: (a: number, b: any) => [number, number, number];
|
|
3018
4473
|
readonly molecule_distanceMatrixWithParams: (a: number, b: any) => [number, number, number];
|
|
3019
4474
|
readonly molecule_exactMolecularWeight: (a: number) => [number, number, number];
|
|
3020
4475
|
readonly molecule_exactMolecularWeightWithParams: (a: number, b: any) => [number, number, number];
|
|
3021
4476
|
readonly molecule_findChiralCenters: (a: number, b: any) => [number, number, number];
|
|
3022
|
-
readonly molecule_fingerprintAtomPair: (a: number) => [number, number, number];
|
|
3023
|
-
readonly molecule_fingerprintAtomPairCount: (a: number) => [number, number, number];
|
|
4477
|
+
readonly molecule_fingerprintAtomPair: (a: number, b: any) => [number, number, number];
|
|
4478
|
+
readonly molecule_fingerprintAtomPairCount: (a: number, b: any) => [number, number, number];
|
|
3024
4479
|
readonly molecule_fingerprintAtomPairCountWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3025
|
-
readonly molecule_fingerprintAtomPairSparse: (a: number) => [number, number, number];
|
|
3026
|
-
readonly molecule_fingerprintAtomPairSparseCount: (a: number) => [number, number, number];
|
|
4480
|
+
readonly molecule_fingerprintAtomPairSparse: (a: number, b: any) => [number, number, number];
|
|
4481
|
+
readonly molecule_fingerprintAtomPairSparseCount: (a: number, b: any) => [number, number, number];
|
|
3027
4482
|
readonly molecule_fingerprintAtomPairSparseCountWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3028
4483
|
readonly molecule_fingerprintAtomPairSparseWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3029
4484
|
readonly molecule_fingerprintAtomPairWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
@@ -3033,35 +4488,35 @@ export interface InitOutput {
|
|
|
3033
4488
|
readonly molecule_fingerprintLayeredWithOutput: (a: number, b: any) => [number, number, number];
|
|
3034
4489
|
readonly molecule_fingerprintLayeredWithOutputWithParams: (a: number, b: number) => [number, number, number];
|
|
3035
4490
|
readonly molecule_fingerprintLayeredWithParams: (a: number, b: number) => [number, number, number];
|
|
3036
|
-
readonly molecule_fingerprintMaccs: (a: number) => [number, number, number];
|
|
4491
|
+
readonly molecule_fingerprintMaccs: (a: number, b: any) => [number, number, number];
|
|
3037
4492
|
readonly molecule_fingerprintMaccsRaw: (a: number) => [number, number, number];
|
|
3038
4493
|
readonly molecule_fingerprintMaccsWithParams: (a: number, b: number) => [number, number, number];
|
|
3039
|
-
readonly molecule_fingerprintMorgan: (a: number) => [number, number, number];
|
|
3040
|
-
readonly molecule_fingerprintMorganCount: (a: number) => [number, number, number];
|
|
4494
|
+
readonly molecule_fingerprintMorgan: (a: number, b: any) => [number, number, number];
|
|
4495
|
+
readonly molecule_fingerprintMorganCount: (a: number, b: any) => [number, number, number];
|
|
3041
4496
|
readonly molecule_fingerprintMorganCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
|
|
3042
4497
|
readonly molecule_fingerprintMorganCountWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3043
|
-
readonly molecule_fingerprintMorganSparse: (a: number) => [number, number, number];
|
|
3044
|
-
readonly molecule_fingerprintMorganSparseCount: (a: number) => [number, number, number];
|
|
4498
|
+
readonly molecule_fingerprintMorganSparse: (a: number, b: any) => [number, number, number];
|
|
4499
|
+
readonly molecule_fingerprintMorganSparseCount: (a: number, b: any) => [number, number, number];
|
|
3045
4500
|
readonly molecule_fingerprintMorganSparseCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
|
|
3046
4501
|
readonly molecule_fingerprintMorganSparseCountWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3047
4502
|
readonly molecule_fingerprintMorganSparseWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
|
|
3048
4503
|
readonly molecule_fingerprintMorganSparseWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3049
4504
|
readonly molecule_fingerprintMorganWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
|
|
3050
4505
|
readonly molecule_fingerprintMorganWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3051
|
-
readonly molecule_fingerprintPattern: (a: number) => [number, number, number];
|
|
4506
|
+
readonly molecule_fingerprintPattern: (a: number, b: any) => [number, number, number];
|
|
3052
4507
|
readonly molecule_fingerprintPatternWithParams: (a: number, b: number) => [number, number, number];
|
|
3053
|
-
readonly molecule_fingerprintTopological: (a: number) => [number, number, number];
|
|
3054
|
-
readonly molecule_fingerprintTopologicalTorsion: (a: number) => [number, number, number];
|
|
3055
|
-
readonly molecule_fingerprintTopologicalTorsionCount: (a: number) => [number, number, number];
|
|
3056
|
-
readonly molecule_fingerprintTopologicalTorsionCountLegacy: (a: number) => [number, number, number];
|
|
4508
|
+
readonly molecule_fingerprintTopological: (a: number, b: any) => [number, number, number];
|
|
4509
|
+
readonly molecule_fingerprintTopologicalTorsion: (a: number, b: any) => [number, number, number];
|
|
4510
|
+
readonly molecule_fingerprintTopologicalTorsionCount: (a: number, b: any) => [number, number, number];
|
|
4511
|
+
readonly molecule_fingerprintTopologicalTorsionCountLegacy: (a: number, b: any) => [number, number, number];
|
|
3057
4512
|
readonly molecule_fingerprintTopologicalTorsionCountLegacyWithParams: (a: number, b: number) => [number, number, number];
|
|
3058
4513
|
readonly molecule_fingerprintTopologicalTorsionCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
|
|
3059
4514
|
readonly molecule_fingerprintTopologicalTorsionCountWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3060
|
-
readonly molecule_fingerprintTopologicalTorsionLegacy: (a: number) => [number, number, number];
|
|
4515
|
+
readonly molecule_fingerprintTopologicalTorsionLegacy: (a: number, b: any) => [number, number, number];
|
|
3061
4516
|
readonly molecule_fingerprintTopologicalTorsionLegacyWithParams: (a: number, b: number) => [number, number, number];
|
|
3062
|
-
readonly molecule_fingerprintTopologicalTorsionSparse: (a: number) => [number, number, number];
|
|
3063
|
-
readonly molecule_fingerprintTopologicalTorsionSparseCount: (a: number) => [number, number, number];
|
|
3064
|
-
readonly molecule_fingerprintTopologicalTorsionSparseCountLegacy: (a: number) => [number, number, number];
|
|
4517
|
+
readonly molecule_fingerprintTopologicalTorsionSparse: (a: number, b: any) => [number, number, number];
|
|
4518
|
+
readonly molecule_fingerprintTopologicalTorsionSparseCount: (a: number, b: any) => [number, number, number];
|
|
4519
|
+
readonly molecule_fingerprintTopologicalTorsionSparseCountLegacy: (a: number, b: any) => [number, number, number];
|
|
3065
4520
|
readonly molecule_fingerprintTopologicalTorsionSparseCountLegacyWithParams: (a: number, b: number) => [number, number, number];
|
|
3066
4521
|
readonly molecule_fingerprintTopologicalTorsionSparseCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
|
|
3067
4522
|
readonly molecule_fingerprintTopologicalTorsionSparseCountWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
@@ -3069,29 +4524,32 @@ export interface InitOutput {
|
|
|
3069
4524
|
readonly molecule_fingerprintTopologicalTorsionSparseWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3070
4525
|
readonly molecule_fingerprintTopologicalTorsionWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
|
|
3071
4526
|
readonly molecule_fingerprintTopologicalTorsionWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3072
|
-
readonly molecule_fingerprintTopologicalWithOutput: (a: number) => [number, number, number];
|
|
4527
|
+
readonly molecule_fingerprintTopologicalWithOutput: (a: number, b: any, c: any) => [number, number, number];
|
|
3073
4528
|
readonly molecule_fingerprintTopologicalWithOutputWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3074
4529
|
readonly molecule_fingerprintTopologicalWithParams: (a: number, b: number) => [number, number, number];
|
|
3075
4530
|
readonly molecule_fractionCsp3: (a: number) => [number, number, number];
|
|
3076
4531
|
readonly molecule_fragments: (a: number) => [number, number, number, number];
|
|
3077
|
-
readonly molecule_fromMol: (a: number, b: number) => [number, number, number];
|
|
3078
|
-
readonly molecule_fromMol2: (a: number, b: number) => [number, number, number];
|
|
4532
|
+
readonly molecule_fromMol: (a: number, b: number, c: any) => [number, number, number];
|
|
4533
|
+
readonly molecule_fromMol2: (a: number, b: number, c: any) => [number, number, number];
|
|
3079
4534
|
readonly molecule_fromMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3080
4535
|
readonly molecule_fromMolWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3081
|
-
readonly
|
|
4536
|
+
readonly molecule_fromParts: (a: number, b: number, c: number) => [number, number, number];
|
|
4537
|
+
readonly molecule_fromSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
3082
4538
|
readonly molecule_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3083
|
-
readonly molecule_fromSmiles: (a: number, b: number) => [number, number, number];
|
|
4539
|
+
readonly molecule_fromSmiles: (a: number, b: number, c: any) => [number, number, number];
|
|
3084
4540
|
readonly molecule_fromSmilesWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3085
4541
|
readonly molecule_fromSmilesWithSanitize: (a: number, b: number, c: any) => [number, number, number];
|
|
3086
4542
|
readonly molecule_fromXyzBlock: (a: number, b: number) => [number, number, number];
|
|
3087
4543
|
readonly molecule_hallKierAlpha: (a: number) => [number, number, number];
|
|
3088
4544
|
readonly molecule_hallKierAlphaWithContributions: (a: number) => [number, number, number];
|
|
4545
|
+
readonly molecule_has2dCoordinates: (a: number) => number;
|
|
3089
4546
|
readonly molecule_hasSubstructMatch: (a: number, b: any, c: any) => [number, number, number];
|
|
3090
4547
|
readonly molecule_hasSubstructMatchWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
4548
|
+
readonly molecule_hasValenceViolation: (a: number, b: any) => [number, number, number];
|
|
3091
4549
|
readonly molecule_kappa1: (a: number) => [number, number, number];
|
|
3092
4550
|
readonly molecule_kappa2: (a: number) => [number, number, number];
|
|
3093
4551
|
readonly molecule_kappa3: (a: number) => [number, number, number];
|
|
3094
|
-
readonly molecule_kekulizeBonds: (a: number) => [number, number];
|
|
4552
|
+
readonly molecule_kekulizeBonds: (a: number, b: any) => [number, number];
|
|
3095
4553
|
readonly molecule_kekulizeBondsWithParams: (a: number, b: any) => [number, number];
|
|
3096
4554
|
readonly molecule_labuteAsa: (a: number) => [number, number, number];
|
|
3097
4555
|
readonly molecule_labuteAsaContributions: (a: number) => [number, number, number];
|
|
@@ -3137,26 +4595,39 @@ export interface InitOutput {
|
|
|
3137
4595
|
readonly molecule_numSaturatedRings: (a: number) => [number, number, number];
|
|
3138
4596
|
readonly molecule_numSpiroAtoms: (a: number) => [number, number, number];
|
|
3139
4597
|
readonly molecule_numUnspecifiedAtomStereoCenters: (a: number) => [number, number, number];
|
|
4598
|
+
readonly molecule_perceiveStereochemistry: (a: number) => [number, number];
|
|
3140
4599
|
readonly molecule_phi: (a: number) => [number, number, number];
|
|
4600
|
+
readonly molecule_potentialStereo: (a: number, b: any) => [number, number, number];
|
|
4601
|
+
readonly molecule_potentialStereoWithParams: (a: number, b: number) => [number, number, number];
|
|
4602
|
+
readonly molecule_properties: (a: number) => number;
|
|
4603
|
+
readonly molecule_property: (a: number, b: number, c: number) => any;
|
|
3141
4604
|
readonly molecule_propertyKeys: (a: number) => [number, number, number, number];
|
|
3142
4605
|
readonly molecule_propertyOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
|
|
3143
4606
|
readonly molecule_qed: (a: number) => [number, number, number];
|
|
3144
|
-
readonly molecule_readMol: (a: number, b: number) => [number, number, number];
|
|
3145
|
-
readonly molecule_readMol2: (a: number, b: number) => [number, number, number];
|
|
4607
|
+
readonly molecule_readMol: (a: number, b: number, c: any) => [number, number, number];
|
|
4608
|
+
readonly molecule_readMol2: (a: number, b: number, c: any) => [number, number, number];
|
|
3146
4609
|
readonly molecule_readMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3147
4610
|
readonly molecule_readMolWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3148
|
-
readonly molecule_readSdf: (a: number, b: number) => [number, number, number];
|
|
4611
|
+
readonly molecule_readSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
3149
4612
|
readonly molecule_readSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3150
4613
|
readonly molecule_readXyz: (a: number, b: number) => [number, number, number];
|
|
3151
|
-
readonly molecule_removeHydrogens: (a: number) => [number, number];
|
|
4614
|
+
readonly molecule_removeHydrogens: (a: number, b: any) => [number, number];
|
|
3152
4615
|
readonly molecule_removeHydrogensWithParams: (a: number, b: any) => [number, number];
|
|
3153
|
-
readonly molecule_sanitize: (a: number) => [number, number, number];
|
|
4616
|
+
readonly molecule_sanitize: (a: number, b: any) => [number, number, number];
|
|
3154
4617
|
readonly molecule_sanitizeWithParams: (a: number, b: any) => [number, number, number];
|
|
3155
4618
|
readonly molecule_sanitizeWithParams_: (a: number, b: any) => [number, number];
|
|
3156
|
-
readonly molecule_sanitize_: (a: number) => [number, number];
|
|
4619
|
+
readonly molecule_sanitize_: (a: number, b: any) => [number, number];
|
|
3157
4620
|
readonly molecule_sdfDataFieldNames: (a: number) => [number, number, number, number];
|
|
3158
4621
|
readonly molecule_sdfDataFieldOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
|
|
4622
|
+
readonly molecule_set2dCoordinates: (a: number, b: any, c: any) => [number, number];
|
|
4623
|
+
readonly molecule_set2dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number];
|
|
4624
|
+
readonly molecule_set3dCoordinates: (a: number, b: any, c: any) => [number, number];
|
|
4625
|
+
readonly molecule_set3dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number];
|
|
4626
|
+
readonly molecule_setAtomPosition: (a: number, b: any, c: any, d: any) => [number, number];
|
|
4627
|
+
readonly molecule_setAtomPositionWithParams: (a: number, b: any, c: any, d: number) => [number, number];
|
|
3159
4628
|
readonly molecule_setAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number];
|
|
4629
|
+
readonly molecule_setOnly3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
4630
|
+
readonly molecule_setOnly3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3160
4631
|
readonly molecule_slogpVsa: (a: number) => [number, number, number, number];
|
|
3161
4632
|
readonly molecule_slogpVsa1: (a: number) => [number, number, number];
|
|
3162
4633
|
readonly molecule_slogpVsa10: (a: number) => [number, number, number];
|
|
@@ -3188,79 +4659,112 @@ export interface InitOutput {
|
|
|
3188
4659
|
readonly molecule_substructMatches: (a: number, b: any, c: any) => [number, number, number, number];
|
|
3189
4660
|
readonly molecule_substructMatchesCompiled: (a: number, b: any) => [number, number, number, number];
|
|
3190
4661
|
readonly molecule_substructMatchesWithParams: (a: number, b: any, c: any) => [number, number, number, number];
|
|
3191
|
-
readonly
|
|
4662
|
+
readonly molecule_tetrahedralStereo: (a: number) => [number, number, number];
|
|
4663
|
+
readonly molecule_toBuilder: (a: number) => number;
|
|
4664
|
+
readonly molecule_toCxSmarts: (a: number, b: any) => [number, number, number, number];
|
|
4665
|
+
readonly molecule_toCxSmartsWithParams: (a: number, b: number) => [number, number, number, number];
|
|
4666
|
+
readonly molecule_toCxSmiles: (a: number, b: any) => [number, number, number, number];
|
|
4667
|
+
readonly molecule_toCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
4668
|
+
readonly molecule_toFragmentCxSmiles: (a: number, b: any, c: any) => [number, number, number, number];
|
|
4669
|
+
readonly molecule_toFragmentCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
4670
|
+
readonly molecule_toFragmentSmiles: (a: number, b: any, c: any) => [number, number, number, number];
|
|
4671
|
+
readonly molecule_toFragmentSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
4672
|
+
readonly molecule_toMol: (a: number, b: any) => [number, number, number, number];
|
|
3192
4673
|
readonly molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3193
|
-
readonly
|
|
3194
|
-
readonly
|
|
4674
|
+
readonly molecule_toRandomSmiles: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
4675
|
+
readonly molecule_toRandomSmilesWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
|
|
4676
|
+
readonly molecule_toSdf: (a: number, b: any) => [number, number, number, number];
|
|
4677
|
+
readonly molecule_toSdf2d: (a: number, b: any) => [number, number, number, number];
|
|
3195
4678
|
readonly molecule_toSdf2dWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3196
|
-
readonly molecule_toSdf3d: (a: number) => [number, number, number, number];
|
|
4679
|
+
readonly molecule_toSdf3d: (a: number, b: any) => [number, number, number, number];
|
|
3197
4680
|
readonly molecule_toSdf3dWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3198
4681
|
readonly molecule_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3199
|
-
readonly
|
|
3200
|
-
readonly
|
|
4682
|
+
readonly molecule_toSmarts: (a: number, b: any) => [number, number, number, number];
|
|
4683
|
+
readonly molecule_toSmartsWithParams: (a: number, b: number) => [number, number, number, number];
|
|
4684
|
+
readonly molecule_toSmiles: (a: number, b: any) => [number, number, number, number];
|
|
4685
|
+
readonly molecule_toSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
4686
|
+
readonly molecule_toXyz: (a: number, b: any) => [number, number, number, number];
|
|
3201
4687
|
readonly molecule_toXyzWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3202
4688
|
readonly molecule_topologicalTorsionIds: (a: number) => [number, number, number];
|
|
3203
4689
|
readonly molecule_topologicalTorsionIdsWithParams: (a: number, b: any) => [number, number, number];
|
|
3204
4690
|
readonly molecule_topologicalTorsionPathScore: (a: number, b: any, c: any, d: any) => [bigint, number, number];
|
|
4691
|
+
readonly molecule_topology: (a: number) => number;
|
|
3205
4692
|
readonly molecule_totalAtomCount: (a: number) => [number, number, number];
|
|
3206
4693
|
readonly molecule_tpsa: (a: number) => [number, number, number];
|
|
3207
4694
|
readonly molecule_tpsaWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
3208
|
-
readonly
|
|
4695
|
+
readonly molecule_with2dCoordinateBlock: (a: number, b: any, c: any) => [number, number, number];
|
|
4696
|
+
readonly molecule_with2dCoordinateBlockWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
4697
|
+
readonly molecule_with3dCoordinates: (a: number, b: any, c: any) => [number, number, number];
|
|
4698
|
+
readonly molecule_with3dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
4699
|
+
readonly molecule_withAdded3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
4700
|
+
readonly molecule_withAdded3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
4701
|
+
readonly molecule_withAssignedAromaticity: (a: number, b: any) => [number, number, number];
|
|
3209
4702
|
readonly molecule_withAssignedAromaticityWithParams: (a: number, b: number) => [number, number, number];
|
|
3210
4703
|
readonly molecule_withAssignedRadicals: (a: number) => [number, number, number];
|
|
3211
|
-
readonly molecule_withAssignedRingFamilies: (a: number) => [number, number, number];
|
|
4704
|
+
readonly molecule_withAssignedRingFamilies: (a: number, b: any) => [number, number, number];
|
|
3212
4705
|
readonly molecule_withAssignedRingFamiliesWithParams: (a: number, b: any) => [number, number, number];
|
|
3213
4706
|
readonly molecule_withAssignedRings: (a: number) => [number, number, number];
|
|
3214
|
-
readonly molecule_withAssignedValence: (a: number) => [number, number, number];
|
|
4707
|
+
readonly molecule_withAssignedValence: (a: number, b: any) => [number, number, number];
|
|
3215
4708
|
readonly molecule_withAssignedValenceWithParams: (a: number, b: number) => [number, number, number];
|
|
3216
4709
|
readonly molecule_withAtomPairAtomCode: (a: number, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
4710
|
+
readonly molecule_withAtomPosition: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
4711
|
+
readonly molecule_withAtomPositionWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
|
|
3217
4712
|
readonly molecule_withAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number, number];
|
|
3218
|
-
readonly
|
|
4713
|
+
readonly molecule_withChiralTagsFromStructure: (a: number, b: any) => [number, number, number];
|
|
4714
|
+
readonly molecule_withChiralTagsFromStructureWithParams: (a: number, b: number) => [number, number, number];
|
|
4715
|
+
readonly molecule_withCipLabels: (a: number, b: any) => [number, number, number];
|
|
4716
|
+
readonly molecule_withCipLabelsWithOptions: (a: number, b: number) => [number, number, number];
|
|
4717
|
+
readonly molecule_withCleared3dConformers: (a: number) => [number, number, number];
|
|
4718
|
+
readonly molecule_withHydrogens: (a: number, b: any) => [number, number, number];
|
|
3219
4719
|
readonly molecule_withHydrogensWithParams: (a: number, b: any) => [number, number, number];
|
|
3220
|
-
readonly molecule_withKekulizedBonds: (a: number) => [number, number, number];
|
|
4720
|
+
readonly molecule_withKekulizedBonds: (a: number, b: any) => [number, number, number];
|
|
3221
4721
|
readonly molecule_withKekulizedBondsWithParams: (a: number, b: any) => [number, number, number];
|
|
3222
4722
|
readonly molecule_withName: (a: number, b: number, c: number) => [number, number, number];
|
|
4723
|
+
readonly molecule_withOnly3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
4724
|
+
readonly molecule_withOnly3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3223
4725
|
readonly molecule_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
3224
4726
|
readonly molecule_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
3225
|
-
readonly molecule_withoutHydrogens: (a: number) => [number, number, number];
|
|
4727
|
+
readonly molecule_withoutHydrogens: (a: number, b: any) => [number, number, number];
|
|
3226
4728
|
readonly molecule_withoutHydrogensWithParams: (a: number, b: any) => [number, number, number];
|
|
3227
|
-
readonly molecule_writeMol: (a: number, b: number, c: number) => [number, number];
|
|
4729
|
+
readonly molecule_writeMol: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3228
4730
|
readonly molecule_writeMolWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3229
|
-
readonly molecule_writeSdf: (a: number, b: number, c: number) => [number, number];
|
|
3230
|
-
readonly molecule_writeSdfFiles: (a: number, b: number, c: number, d: any) => [number, number, number, number];
|
|
4731
|
+
readonly molecule_writeSdf: (a: number, b: number, c: number, d: any) => [number, number];
|
|
4732
|
+
readonly molecule_writeSdfFiles: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
|
|
3231
4733
|
readonly molecule_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
|
|
3232
4734
|
readonly molecule_writeSdfWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3233
|
-
readonly molecule_writeXyz: (a: number, b: number, c: number) => [number, number];
|
|
4735
|
+
readonly molecule_writeXyz: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3234
4736
|
readonly molecule_writeXyzWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3235
4737
|
readonly moleculebatch_errorMode: (a: number) => number;
|
|
3236
4738
|
readonly moleculebatch_errors: (a: number) => [number, number];
|
|
3237
|
-
readonly moleculebatch_fingerprintAtomPairCountList: (a: number) => [number, number, number];
|
|
4739
|
+
readonly moleculebatch_fingerprintAtomPairCountList: (a: number, b: any, c: any) => [number, number, number];
|
|
3238
4740
|
readonly moleculebatch_fingerprintAtomPairCountListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3239
|
-
readonly moleculebatch_fingerprintAtomPairList: (a: number) => [number, number, number];
|
|
4741
|
+
readonly moleculebatch_fingerprintAtomPairList: (a: number, b: any, c: any) => [number, number, number];
|
|
3240
4742
|
readonly moleculebatch_fingerprintAtomPairListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3241
|
-
readonly moleculebatch_fingerprintAtomPairSparseBitsList: (a: number) => [number, number, number];
|
|
4743
|
+
readonly moleculebatch_fingerprintAtomPairSparseBitsList: (a: number, b: any, c: any) => [number, number, number];
|
|
3242
4744
|
readonly moleculebatch_fingerprintAtomPairSparseBitsListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3243
|
-
readonly moleculebatch_fingerprintAtomPairSparseCountList: (a: number) => [number, number, number];
|
|
4745
|
+
readonly moleculebatch_fingerprintAtomPairSparseCountList: (a: number, b: any, c: any) => [number, number, number];
|
|
3244
4746
|
readonly moleculebatch_fingerprintAtomPairSparseCountListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3245
|
-
readonly moleculebatch_fingerprintAtomPairWithOutputList: (a: number) => [number, number, number];
|
|
4747
|
+
readonly moleculebatch_fingerprintAtomPairWithOutputList: (a: number, b: any, c: any) => [number, number, number];
|
|
3246
4748
|
readonly moleculebatch_fingerprintAtomPairWithOutputListWithParams: (a: number, b: number, c: any, d: number) => [number, number, number];
|
|
3247
|
-
readonly moleculebatch_fingerprintLayeredList: (a: number) => [number, number, number];
|
|
4749
|
+
readonly moleculebatch_fingerprintLayeredList: (a: number, b: any, c: any) => [number, number, number];
|
|
3248
4750
|
readonly moleculebatch_fingerprintLayeredListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3249
|
-
readonly moleculebatch_fingerprintLayeredWithOutputList: (a: number) => [number, number, number];
|
|
4751
|
+
readonly moleculebatch_fingerprintLayeredWithOutputList: (a: number, b: any, c: any) => [number, number, number];
|
|
3250
4752
|
readonly moleculebatch_fingerprintLayeredWithOutputListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3251
|
-
readonly moleculebatch_fingerprintMorganList: (a: number) => [number, number, number];
|
|
4753
|
+
readonly moleculebatch_fingerprintMorganList: (a: number, b: any, c: any) => [number, number, number];
|
|
3252
4754
|
readonly moleculebatch_fingerprintMorganListWithGeneratorParams: (a: number, b: number, c: any, d: any, e: number, f: number) => [number, number, number];
|
|
3253
4755
|
readonly moleculebatch_fingerprintMorganListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3254
|
-
readonly moleculebatch_fingerprintMorganWithOutputList: (a: number) => [number, number, number];
|
|
4756
|
+
readonly moleculebatch_fingerprintMorganWithOutputList: (a: number, b: any, c: any) => [number, number, number];
|
|
3255
4757
|
readonly moleculebatch_fingerprintMorganWithOutputListWithGeneratorParams: (a: number, b: number, c: any, d: any, e: number, f: any, g: number) => [number, number, number];
|
|
3256
4758
|
readonly moleculebatch_fingerprintMorganWithOutputListWithParams: (a: number, b: number, c: any, d: number) => [number, number, number];
|
|
3257
|
-
readonly moleculebatch_fingerprintPatternList: (a: number) => [number, number, number];
|
|
4759
|
+
readonly moleculebatch_fingerprintPatternList: (a: number, b: any, c: any) => [number, number, number];
|
|
3258
4760
|
readonly moleculebatch_fingerprintPatternListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
4761
|
+
readonly moleculebatch_fingerprintTopologicalTorsionList: (a: number, b: any, c: any) => [number, number, number];
|
|
4762
|
+
readonly moleculebatch_fingerprintTopologicalTorsionListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3259
4763
|
readonly moleculebatch_fromDatasetIndices: (a: any, b: any, c: any) => [number, number, number];
|
|
3260
4764
|
readonly moleculebatch_fromRecords: (a: any, b: number) => [number, number, number];
|
|
3261
|
-
readonly moleculebatch_fromSdfRecords: (a: number, b: number) => [number, number, number];
|
|
4765
|
+
readonly moleculebatch_fromSdfRecords: (a: number, b: number, c: any) => [number, number, number];
|
|
3262
4766
|
readonly moleculebatch_fromSdfRecordsWithParams: (a: number, b: number, c: any, d: any, e: any) => [number, number, number];
|
|
3263
|
-
readonly moleculebatch_fromSmilesList: (a: any) => [number, number, number];
|
|
4767
|
+
readonly moleculebatch_fromSmilesList: (a: any, b: any, c: any) => [number, number, number];
|
|
3264
4768
|
readonly moleculebatch_fromSmilesListWithParams: (a: any, b: number, c: number) => [number, number, number];
|
|
3265
4769
|
readonly moleculebatch_get: (a: number, b: any) => [number, number, number];
|
|
3266
4770
|
readonly moleculebatch_invalidCount: (a: number) => number;
|
|
@@ -3269,35 +4773,77 @@ export interface InitOutput {
|
|
|
3269
4773
|
readonly moleculebatch_len: (a: number) => number;
|
|
3270
4774
|
readonly moleculebatch_parallelJobs: (a: number) => any;
|
|
3271
4775
|
readonly moleculebatch_progressBar: (a: number) => any;
|
|
3272
|
-
readonly moleculebatch_readSdf: (a: number, b: number) => [number, number, number];
|
|
4776
|
+
readonly moleculebatch_readSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
3273
4777
|
readonly moleculebatch_readSdfWithParams: (a: number, b: number, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3274
4778
|
readonly moleculebatch_records: (a: number) => [number, number];
|
|
3275
|
-
readonly moleculebatch_sanitize: (a: number) => [number, number, number];
|
|
4779
|
+
readonly moleculebatch_sanitize: (a: number, b: any, c: any) => [number, number, number];
|
|
3276
4780
|
readonly moleculebatch_sanitizeWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3277
4781
|
readonly moleculebatch_toList: (a: number) => any;
|
|
3278
|
-
readonly moleculebatch_toSmilesList: (a: number) => [number, number, number];
|
|
4782
|
+
readonly moleculebatch_toSmilesList: (a: number, b: any, c: any) => [number, number, number];
|
|
3279
4783
|
readonly moleculebatch_toSmilesListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3280
4784
|
readonly moleculebatch_validCount: (a: number) => number;
|
|
3281
4785
|
readonly moleculebatch_validMask: (a: number) => any;
|
|
3282
|
-
readonly moleculebatch_withHydrogens: (a: number) => [number, number, number];
|
|
4786
|
+
readonly moleculebatch_withHydrogens: (a: number, b: any, c: any) => [number, number, number];
|
|
3283
4787
|
readonly moleculebatch_withHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3284
|
-
readonly moleculebatch_withKekulizedBonds: (a: number) => [number, number, number];
|
|
4788
|
+
readonly moleculebatch_withKekulizedBonds: (a: number, b: any, c: any) => [number, number, number];
|
|
3285
4789
|
readonly moleculebatch_withKekulizedBondsWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3286
4790
|
readonly moleculebatch_withParallelJobs: (a: number, b: any) => [number, number, number];
|
|
3287
4791
|
readonly moleculebatch_withProgressBar: (a: number, b: any) => [number, number, number];
|
|
3288
4792
|
readonly moleculebatch_withValidRecords: (a: number) => number;
|
|
3289
|
-
readonly moleculebatch_withoutHydrogens: (a: number) => [number, number, number];
|
|
4793
|
+
readonly moleculebatch_withoutHydrogens: (a: number, b: any, c: any) => [number, number, number];
|
|
3290
4794
|
readonly moleculebatch_withoutHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3291
|
-
readonly moleculebatch_writeSdf: (a: number, b: number, c: number) => [number, number, number];
|
|
3292
|
-
readonly moleculebatch_writeSdfFiles: (a: number, b: number, c: number) => [number, number, number];
|
|
4795
|
+
readonly moleculebatch_writeSdf: (a: number, b: number, c: number, d: any) => [number, number, number];
|
|
4796
|
+
readonly moleculebatch_writeSdfFiles: (a: number, b: number, c: number, d: any) => [number, number, number];
|
|
3293
4797
|
readonly moleculebatch_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any, f: any) => [number, number, number];
|
|
3294
4798
|
readonly moleculebatch_writeSdfWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number];
|
|
4799
|
+
readonly moleculebuilder_add2dConformer: (a: number, b: any) => [number, number, number];
|
|
4800
|
+
readonly moleculebuilder_add3dConformer: (a: number, b: any) => [number, number, number];
|
|
4801
|
+
readonly moleculebuilder_addAtom: (a: number, b: number) => number;
|
|
4802
|
+
readonly moleculebuilder_addBond: (a: number, b: number) => [number, number, number];
|
|
4803
|
+
readonly moleculebuilder_addStereoGroup: (a: number, b: number) => [number, number, number];
|
|
4804
|
+
readonly moleculebuilder_addSubstanceGroup: (a: number, b: number) => [number, number, number];
|
|
4805
|
+
readonly moleculebuilder_atoms: (a: number) => any;
|
|
4806
|
+
readonly moleculebuilder_bondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
|
|
4807
|
+
readonly moleculebuilder_bonds: (a: number) => any;
|
|
4808
|
+
readonly moleculebuilder_build: (a: number) => [number, number, number];
|
|
4809
|
+
readonly moleculebuilder_coordinates: (a: number) => number;
|
|
4810
|
+
readonly moleculebuilder_degree: (a: number, b: any) => [number, number, number];
|
|
4811
|
+
readonly moleculebuilder_fromParts: (a: number, b: number, c: number) => number;
|
|
4812
|
+
readonly moleculebuilder_neighborBonds: (a: number, b: any) => [number, number, number];
|
|
4813
|
+
readonly moleculebuilder_new: () => number;
|
|
4814
|
+
readonly moleculebuilder_properties: (a: number) => number;
|
|
4815
|
+
readonly moleculebuilder_removeBondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
|
|
4816
|
+
readonly moleculebuilder_set2dCoordinates: (a: number, b: any) => [number, number];
|
|
4817
|
+
readonly moleculebuilder_setAtomFormalCharge: (a: number, b: any, c: any) => [number, number];
|
|
4818
|
+
readonly moleculebuilder_setBondOrder: (a: number, b: any, c: any) => [number, number];
|
|
4819
|
+
readonly moleculebuilder_stereoGroups: (a: number) => any;
|
|
4820
|
+
readonly moleculebuilder_substanceGroups: (a: number) => any;
|
|
4821
|
+
readonly moleculebuilder_withName: (a: number, b: number, c: number) => number;
|
|
4822
|
+
readonly moleculebuilder_withProperties: (a: number, b: number) => number;
|
|
4823
|
+
readonly moleculebuilder_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
4824
|
+
readonly moleculebuilder_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => number;
|
|
3295
4825
|
readonly moleculehasherror_actual: (a: number) => any;
|
|
3296
4826
|
readonly moleculehasherror_atomCount: (a: number) => any;
|
|
3297
4827
|
readonly moleculehasherror_cause: (a: number) => any;
|
|
3298
4828
|
readonly moleculehasherror_domain: (a: number) => [number, number];
|
|
3299
4829
|
readonly moleculehasherror_kind: (a: number) => [number, number];
|
|
3300
4830
|
readonly moleculehasherror_message: (a: number) => [number, number];
|
|
4831
|
+
readonly moleculeopspec_access: (a: number) => [number, number, number];
|
|
4832
|
+
readonly moleculeopspec_autoRemap: (a: number) => number;
|
|
4833
|
+
readonly moleculeopspec_cipState: (a: number) => [number, number];
|
|
4834
|
+
readonly moleculeopspec_derivedEffects: (a: number) => [number, number, number];
|
|
4835
|
+
readonly moleculeopspec_domain: (a: number) => [number, number];
|
|
4836
|
+
readonly moleculeopspec_implFn: (a: number) => [number, number];
|
|
4837
|
+
readonly moleculeopspec_ioRoundtrip: (a: number) => number;
|
|
4838
|
+
readonly moleculeopspec_kind: (a: number) => [number, number];
|
|
4839
|
+
readonly moleculeopspec_mayMutate: (a: number) => number;
|
|
4840
|
+
readonly moleculeopspec_method: (a: number) => [number, number];
|
|
4841
|
+
readonly moleculeopspec_output: (a: number) => [number, number];
|
|
4842
|
+
readonly moleculeopspec_parity: (a: number) => number;
|
|
4843
|
+
readonly moleculeopspec_requiresMapping: (a: number) => [number, number];
|
|
4844
|
+
readonly moleculeopspec_resultType: (a: number) => [number, number];
|
|
4845
|
+
readonly moleculeopspec_semanticPreconditions: (a: number) => number;
|
|
4846
|
+
readonly moleculeopspec_status: (a: number) => number;
|
|
3301
4847
|
readonly moleculeproperties_computedPropNames: (a: number) => [number, number, number];
|
|
3302
4848
|
readonly moleculeproperties_isPropComputed: (a: number, b: number, c: number) => [number, number, number];
|
|
3303
4849
|
readonly moleculeproperties_name: (a: number) => [number, number, number];
|
|
@@ -3322,6 +4868,8 @@ export interface InitOutput {
|
|
|
3322
4868
|
readonly morganbondinvariantsgenerator_construct: (a: any, b: any) => [number, number, number];
|
|
3323
4869
|
readonly morganbondinvariantsgenerator_includeChirality: (a: number) => number;
|
|
3324
4870
|
readonly morganbondinvariantsgenerator_new: (a: any, b: any) => [number, number, number];
|
|
4871
|
+
readonly morganbondinvariantsgenerator_set_includeChirality: (a: number, b: any) => [number, number];
|
|
4872
|
+
readonly morganbondinvariantsgenerator_set_useBondTypes: (a: number, b: any) => [number, number];
|
|
3325
4873
|
readonly morganbondinvariantsgenerator_useBondTypes: (a: number) => number;
|
|
3326
4874
|
readonly morgancallparams_conformerId: (a: number) => number;
|
|
3327
4875
|
readonly morgancallparams_construct: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
@@ -3330,6 +4878,11 @@ export interface InitOutput {
|
|
|
3330
4878
|
readonly morgancallparams_fromAtoms: (a: number) => any;
|
|
3331
4879
|
readonly morgancallparams_ignoreAtoms: (a: number) => any;
|
|
3332
4880
|
readonly morgancallparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
4881
|
+
readonly morgancallparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4882
|
+
readonly morgancallparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
|
|
4883
|
+
readonly morgancallparams_set_customBondInvariants: (a: number, b: any) => [number, number];
|
|
4884
|
+
readonly morgancallparams_set_fromAtoms: (a: number, b: any) => [number, number];
|
|
4885
|
+
readonly morgancallparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
|
|
3333
4886
|
readonly morganfingerprintgenerator_construct: (a: any, b: any, c: any) => [number, number, number];
|
|
3334
4887
|
readonly morganfingerprintgenerator_counts: (a: number, b: any, c: any) => [number, number, number];
|
|
3335
4888
|
readonly morganfingerprintgenerator_fingerprints: (a: number, b: any, c: any) => [number, number, number];
|
|
@@ -3348,6 +4901,13 @@ export interface InitOutput {
|
|
|
3348
4901
|
readonly morganfingerprintparams_ignoreAtoms: (a: number) => any;
|
|
3349
4902
|
readonly morganfingerprintparams_invariants: (a: number) => number;
|
|
3350
4903
|
readonly morganfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
|
|
4904
|
+
readonly morganfingerprintparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4905
|
+
readonly morganfingerprintparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
|
|
4906
|
+
readonly morganfingerprintparams_set_customBondInvariants: (a: number, b: any) => [number, number];
|
|
4907
|
+
readonly morganfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
|
|
4908
|
+
readonly morganfingerprintparams_set_generator: (a: number, b: any) => [number, number];
|
|
4909
|
+
readonly morganfingerprintparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
|
|
4910
|
+
readonly morganfingerprintparams_set_invariants: (a: number, b: any) => [number, number];
|
|
3351
4911
|
readonly morganinvariants_connectivity: () => number;
|
|
3352
4912
|
readonly morganinvariants_features: () => number;
|
|
3353
4913
|
readonly morganparams_bitsPerFeature: (a: number) => number;
|
|
@@ -3361,6 +4921,16 @@ export interface InitOutput {
|
|
|
3361
4921
|
readonly morganparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any) => [number, number, number];
|
|
3362
4922
|
readonly morganparams_onlyNonzeroInvariants: (a: number) => number;
|
|
3363
4923
|
readonly morganparams_radius: (a: number) => number;
|
|
4924
|
+
readonly morganparams_set_bitsPerFeature: (a: number, b: any) => [number, number];
|
|
4925
|
+
readonly morganparams_set_countBounds: (a: number, b: any) => [number, number];
|
|
4926
|
+
readonly morganparams_set_countSimulation: (a: number, b: any) => [number, number];
|
|
4927
|
+
readonly morganparams_set_fpSize: (a: number, b: any) => [number, number];
|
|
4928
|
+
readonly morganparams_set_includeChirality: (a: number, b: any) => [number, number];
|
|
4929
|
+
readonly morganparams_set_includeRedundantEnvironments: (a: number, b: any) => [number, number];
|
|
4930
|
+
readonly morganparams_set_includeRingMembership: (a: number, b: any) => [number, number];
|
|
4931
|
+
readonly morganparams_set_onlyNonzeroInvariants: (a: number, b: any) => [number, number];
|
|
4932
|
+
readonly morganparams_set_radius: (a: number, b: any) => [number, number];
|
|
4933
|
+
readonly morganparams_set_useBondTypes: (a: number, b: any) => [number, number];
|
|
3364
4934
|
readonly morganparams_toJson: (a: number) => [number, number];
|
|
3365
4935
|
readonly morganparams_useBondTypes: (a: number) => number;
|
|
3366
4936
|
readonly morganparams_withJson: (a: number, b: number, c: number) => [number, number, number];
|
|
@@ -3393,7 +4963,23 @@ export interface InitOutput {
|
|
|
3393
4963
|
readonly morgansettings_set_includeRedundantEnvironments: (a: number, b: any) => [number, number];
|
|
3394
4964
|
readonly morgansettings_set_onlyNonzeroInvariants: (a: number, b: any) => [number, number];
|
|
3395
4965
|
readonly morgansettings_set_radius: (a: number, b: any) => [number, number];
|
|
3396
|
-
readonly
|
|
4966
|
+
readonly operationInvariant: (a: number, b: number) => any;
|
|
4967
|
+
readonly operationInvariantMatrix: () => any;
|
|
4968
|
+
readonly operationParity: (a: number, b: number) => any;
|
|
4969
|
+
readonly operationSpec: (a: number, b: number) => any;
|
|
4970
|
+
readonly operationSpecs: () => any;
|
|
4971
|
+
readonly operationerror_cause: (a: number) => [number, number, number];
|
|
4972
|
+
readonly operationerror_domain: (a: number) => [number, number];
|
|
4973
|
+
readonly operationerror_kind: (a: number) => [number, number];
|
|
4974
|
+
readonly operationerror_message: (a: number) => [number, number];
|
|
4975
|
+
readonly operationinvariantentry_operation: (a: number) => number;
|
|
4976
|
+
readonly operationinvariantentry_profile: (a: number) => [number, number];
|
|
4977
|
+
readonly parityMatrix: () => any;
|
|
4978
|
+
readonly paritymatrixentry_feature: (a: number) => number;
|
|
4979
|
+
readonly paritymatrixentry_operation: (a: number) => number;
|
|
4980
|
+
readonly paritymatrixentry_profile: (a: number) => [number, number];
|
|
4981
|
+
readonly paritymatrixentry_rdkitVersion: (a: number) => any;
|
|
4982
|
+
readonly parseSmarts: (a: number, b: number, c: any) => [number, number, number];
|
|
3397
4983
|
readonly parseSmartsWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3398
4984
|
readonly patternfingerprinterror_cause: (a: number) => any;
|
|
3399
4985
|
readonly patternfingerprinterror_domain: (a: number) => [number, number];
|
|
@@ -3401,7 +4987,33 @@ export interface InitOutput {
|
|
|
3401
4987
|
readonly patternfingerprinterror_message: (a: number) => [number, number];
|
|
3402
4988
|
readonly patternfingerprintparams_nBits: (a: number) => number;
|
|
3403
4989
|
readonly patternfingerprintparams_new: (a: any, b: any) => [number, number, number];
|
|
4990
|
+
readonly patternfingerprintparams_set_nBits: (a: number, b: any) => [number, number];
|
|
4991
|
+
readonly patternfingerprintparams_set_tautomeric: (a: number, b: any) => [number, number];
|
|
3404
4992
|
readonly patternfingerprintparams_tautomeric: (a: number) => number;
|
|
4993
|
+
readonly potentialstereocenter_index: (a: number) => number;
|
|
4994
|
+
readonly potentialstereocenter_kind: (a: number) => [number, number];
|
|
4995
|
+
readonly potentialstereoerror_cause: (a: number) => [number, number, number];
|
|
4996
|
+
readonly potentialstereoerror_domain: (a: number) => [number, number];
|
|
4997
|
+
readonly potentialstereoerror_kind: (a: number) => [number, number];
|
|
4998
|
+
readonly potentialstereoerror_message: (a: number) => [number, number];
|
|
4999
|
+
readonly potentialstereoinfo_centeredOn: (a: number) => number;
|
|
5000
|
+
readonly potentialstereoinfo_controllingAtoms: (a: number) => any;
|
|
5001
|
+
readonly potentialstereoinfo_descriptor: (a: number) => number;
|
|
5002
|
+
readonly potentialstereoinfo_permutation: (a: number) => number;
|
|
5003
|
+
readonly potentialstereoinfo_specified: (a: number) => number;
|
|
5004
|
+
readonly potentialstereoinfo_stereoType: (a: number) => number;
|
|
5005
|
+
readonly potentialstereoparams_allowNontetrahedral: (a: number) => number;
|
|
5006
|
+
readonly potentialstereoparams_clean: (a: number) => number;
|
|
5007
|
+
readonly potentialstereoparams_flagPossible: (a: number) => number;
|
|
5008
|
+
readonly potentialstereoparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
5009
|
+
readonly potentialstereoparams_set_allowNontetrahedral: (a: number, b: any) => [number, number];
|
|
5010
|
+
readonly potentialstereoparams_set_clean: (a: number, b: any) => [number, number];
|
|
5011
|
+
readonly potentialstereoparams_set_flagPossible: (a: number, b: any) => [number, number];
|
|
5012
|
+
readonly potentialstereoresult_atomRanks: (a: number) => any;
|
|
5013
|
+
readonly potentialstereoresult_cleanedMolecule: (a: number) => any;
|
|
5014
|
+
readonly potentialstereoresult_ringRelations: (a: number) => any;
|
|
5015
|
+
readonly potentialstereoresult_stereo: (a: number) => any;
|
|
5016
|
+
readonly propertyValueToText: (a: any) => [number, number, number, number];
|
|
3405
5017
|
readonly propertystringerror_cause: (a: number) => any;
|
|
3406
5018
|
readonly propertystringerror_domain: (a: number) => [number, number];
|
|
3407
5019
|
readonly propertystringerror_kind: (a: number) => number;
|
|
@@ -3433,11 +5045,20 @@ export interface InitOutput {
|
|
|
3433
5045
|
readonly querycompileerror_domain: (a: number) => [number, number];
|
|
3434
5046
|
readonly querycompileerror_kind: (a: number) => [number, number];
|
|
3435
5047
|
readonly querycompileerror_message: (a: number) => [number, number];
|
|
3436
|
-
readonly querygraph_fromSmarts: (a: number, b: number) => [number, number, number];
|
|
5048
|
+
readonly querygraph_fromSmarts: (a: number, b: number, c: any) => [number, number, number];
|
|
3437
5049
|
readonly querygraph_fromSmartsWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3438
5050
|
readonly querygraph_name: (a: number) => [number, number, number];
|
|
3439
5051
|
readonly querygraph_numAtoms: (a: number) => number;
|
|
3440
5052
|
readonly querygraph_numBonds: (a: number) => number;
|
|
5053
|
+
readonly randomsmileswriteparams_allBondsExplicit: (a: number) => number;
|
|
5054
|
+
readonly randomsmileswriteparams_allHydrogensExplicit: (a: number) => number;
|
|
5055
|
+
readonly randomsmileswriteparams_isomericSmiles: (a: number) => number;
|
|
5056
|
+
readonly randomsmileswriteparams_kekule: (a: number) => number;
|
|
5057
|
+
readonly randomsmileswriteparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
5058
|
+
readonly randomsmileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
|
|
5059
|
+
readonly randomsmileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
|
|
5060
|
+
readonly randomsmileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
|
|
5061
|
+
readonly randomsmileswriteparams_set_kekule: (a: number, b: any) => [number, number];
|
|
3441
5062
|
readonly removehsparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any, l: any, m: any, n: any, o: any, p: any, q: any) => [number, number, number];
|
|
3442
5063
|
readonly removehsparams_removeAndTrackIsotopes: (a: number) => number;
|
|
3443
5064
|
readonly removehsparams_removeDefiningBondStereo: (a: number) => number;
|
|
@@ -3454,11 +5075,36 @@ export interface InitOutput {
|
|
|
3454
5075
|
readonly removehsparams_removeWithQuery: (a: number) => number;
|
|
3455
5076
|
readonly removehsparams_removeWithWedgedBond: (a: number) => number;
|
|
3456
5077
|
readonly removehsparams_sanitize: (a: number) => number;
|
|
5078
|
+
readonly removehsparams_set_removeAndTrackIsotopes: (a: number, b: any) => [number, number];
|
|
5079
|
+
readonly removehsparams_set_removeDefiningBondStereo: (a: number, b: any) => [number, number];
|
|
5080
|
+
readonly removehsparams_set_removeDegreeZero: (a: number, b: any) => [number, number];
|
|
5081
|
+
readonly removehsparams_set_removeDummyNeighbors: (a: number, b: any) => [number, number];
|
|
5082
|
+
readonly removehsparams_set_removeHigherDegrees: (a: number, b: any) => [number, number];
|
|
5083
|
+
readonly removehsparams_set_removeHydrides: (a: number, b: any) => [number, number];
|
|
5084
|
+
readonly removehsparams_set_removeInSgroups: (a: number, b: any) => [number, number];
|
|
5085
|
+
readonly removehsparams_set_removeIsotopes: (a: number, b: any) => [number, number];
|
|
5086
|
+
readonly removehsparams_set_removeMapped: (a: number, b: any) => [number, number];
|
|
5087
|
+
readonly removehsparams_set_removeNonimplicit: (a: number, b: any) => [number, number];
|
|
5088
|
+
readonly removehsparams_set_removeNontetrahedralNeighbors: (a: number, b: any) => [number, number];
|
|
5089
|
+
readonly removehsparams_set_removeOnlyHNeighbors: (a: number, b: any) => [number, number];
|
|
5090
|
+
readonly removehsparams_set_removeWithQuery: (a: number, b: any) => [number, number];
|
|
5091
|
+
readonly removehsparams_set_removeWithWedgedBond: (a: number, b: any) => [number, number];
|
|
5092
|
+
readonly removehsparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
5093
|
+
readonly removehsparams_set_showWarnings: (a: number, b: any) => [number, number];
|
|
5094
|
+
readonly removehsparams_set_updateExplicitCount: (a: number, b: any) => [number, number];
|
|
3457
5095
|
readonly removehsparams_showWarnings: (a: number) => number;
|
|
3458
5096
|
readonly removehsparams_updateExplicitCount: (a: number) => number;
|
|
5097
|
+
readonly replace3dcoordinatesparams_conformerId: (a: number) => number;
|
|
5098
|
+
readonly replace3dcoordinatesparams_new: (a: any) => [number, number, number];
|
|
5099
|
+
readonly replace3dcoordinatesparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3459
5100
|
readonly ringsearchparams_includeDativeBonds: (a: number) => number;
|
|
3460
5101
|
readonly ringsearchparams_includeHydrogenBonds: (a: number) => number;
|
|
3461
5102
|
readonly ringsearchparams_new: (a: any, b: any) => [number, number, number];
|
|
5103
|
+
readonly ringsearchparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
|
|
5104
|
+
readonly ringsearchparams_set_includeHydrogenBonds: (a: number, b: any) => [number, number];
|
|
5105
|
+
readonly ringstereorelation_atom: (a: number) => number;
|
|
5106
|
+
readonly ringstereorelation_other: (a: number) => number;
|
|
5107
|
+
readonly ringstereorelation_sameOrientation: (a: number) => number;
|
|
3462
5108
|
readonly sanitizeerror_bits: (a: number) => any;
|
|
3463
5109
|
readonly sanitizeerror_cause: (a: number) => [number, number, number];
|
|
3464
5110
|
readonly sanitizeerror_domain: (a: number) => [number, number];
|
|
@@ -3488,6 +5134,7 @@ export interface InitOutput {
|
|
|
3488
5134
|
readonly sanitizeoperations_or: (a: number, b: number) => number;
|
|
3489
5135
|
readonly sanitizeparams_new: (a: any) => [number, number, number];
|
|
3490
5136
|
readonly sanitizeparams_operations: (a: number) => number;
|
|
5137
|
+
readonly sanitizeparams_set_operations: (a: number, b: any) => [number, number];
|
|
3491
5138
|
readonly sdfbatchiterator_next: (a: number) => [number, number, number];
|
|
3492
5139
|
readonly sdfbatchiterator_nextBatch: (a: number) => [number, number, number];
|
|
3493
5140
|
readonly sdfdataset_batches: (a: number, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
@@ -3495,10 +5142,10 @@ export interface InitOutput {
|
|
|
3495
5142
|
readonly sdfdataset_iter: (a: number) => any;
|
|
3496
5143
|
readonly sdfdataset_len: (a: number) => number;
|
|
3497
5144
|
readonly sdfdataset_metadata: (a: number, b: any) => [number, number, number];
|
|
3498
|
-
readonly sdfdataset_open: (a: number, b: number) => [number, number, number];
|
|
5145
|
+
readonly sdfdataset_open: (a: number, b: number, c: any) => [number, number, number];
|
|
3499
5146
|
readonly sdfdataset_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3500
5147
|
readonly sdfdataset_path: (a: number) => [number, number];
|
|
3501
|
-
readonly sdfdataset_record: (a: number, b: any) => [number, number, number];
|
|
5148
|
+
readonly sdfdataset_record: (a: number, b: any, c: any) => [number, number, number];
|
|
3502
5149
|
readonly sdfdataset_recordText: (a: number, b: any) => [number, number, number, number];
|
|
3503
5150
|
readonly sdfdataset_recordWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
3504
5151
|
readonly sdfdatasetiterator_next: (a: number) => [number, number, number];
|
|
@@ -3515,23 +5162,34 @@ export interface InitOutput {
|
|
|
3515
5162
|
readonly sdfpropertylist_target: (a: number) => number;
|
|
3516
5163
|
readonly sdfpropertylist_values: (a: number) => any;
|
|
3517
5164
|
readonly sdfreader_batches: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
3518
|
-
readonly sdfreader_open: (a: number, b: number) => [number, number, number];
|
|
5165
|
+
readonly sdfreader_open: (a: number, b: number, c: any) => [number, number, number];
|
|
3519
5166
|
readonly sdfreader_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3520
5167
|
readonly sdfreader_params: (a: number) => number;
|
|
3521
5168
|
readonly sdfreader_path: (a: number) => [number, number];
|
|
3522
5169
|
readonly sdfreaderbatchiterator_next: (a: number) => [number, number, number];
|
|
3523
5170
|
readonly sdfreaderbatchiterator_nextBatch: (a: number) => [number, number, number];
|
|
5171
|
+
readonly sdfreaderror_cause: (a: number) => any;
|
|
5172
|
+
readonly sdfreaderror_context: (a: number) => any;
|
|
5173
|
+
readonly sdfreaderror_domain: (a: number) => [number, number];
|
|
5174
|
+
readonly sdfreaderror_kind: (a: number) => [number, number];
|
|
5175
|
+
readonly sdfreaderror_message: (a: number) => [number, number];
|
|
3524
5176
|
readonly sdfreadparams_coordinateMode: (a: number) => number;
|
|
3525
5177
|
readonly sdfreadparams_expandAttachmentPoints: (a: number) => number;
|
|
3526
5178
|
readonly sdfreadparams_new: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3527
5179
|
readonly sdfreadparams_processPropertyLists: (a: number) => number;
|
|
3528
5180
|
readonly sdfreadparams_removeHs: (a: number) => number;
|
|
3529
5181
|
readonly sdfreadparams_sanitize: (a: number) => number;
|
|
5182
|
+
readonly sdfreadparams_set_coordinateMode: (a: number, b: any) => [number, number];
|
|
5183
|
+
readonly sdfreadparams_set_expandAttachmentPoints: (a: number, b: any) => [number, number];
|
|
5184
|
+
readonly sdfreadparams_set_processPropertyLists: (a: number, b: any) => [number, number];
|
|
5185
|
+
readonly sdfreadparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
5186
|
+
readonly sdfreadparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
5187
|
+
readonly sdfreadparams_set_strictParsing: (a: number, b: any) => [number, number];
|
|
3530
5188
|
readonly sdfreadparams_strictParsing: (a: number) => number;
|
|
3531
5189
|
readonly sdfrecord_dataField: (a: number, b: number, c: number) => [number, number, number];
|
|
3532
5190
|
readonly sdfrecord_dataFields: (a: number) => [number, number, number];
|
|
3533
5191
|
readonly sdfrecord_fromQueryGraph: (a: any, b: any) => [number, number, number];
|
|
3534
|
-
readonly sdfrecord_fromSdf: (a: number, b: number) => [number, number, number];
|
|
5192
|
+
readonly sdfrecord_fromSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
3535
5193
|
readonly sdfrecord_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3536
5194
|
readonly sdfrecord_graph: (a: number) => number;
|
|
3537
5195
|
readonly sdfrecord_index: (a: number) => number;
|
|
@@ -3541,9 +5199,9 @@ export interface InitOutput {
|
|
|
3541
5199
|
readonly sdfrecord_sourceCoordinateDim: (a: number) => any;
|
|
3542
5200
|
readonly sdfrecord_substanceGroups: (a: number) => any;
|
|
3543
5201
|
readonly sdfrecord_title: (a: number) => [number, number, number];
|
|
3544
|
-
readonly sdfrecord_toMol: (a: number) => [number, number, number, number];
|
|
5202
|
+
readonly sdfrecord_toMol: (a: number, b: any) => [number, number, number, number];
|
|
3545
5203
|
readonly sdfrecord_toMolWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3546
|
-
readonly sdfrecord_toSdf: (a: number) => [number, number, number, number];
|
|
5204
|
+
readonly sdfrecord_toSdf: (a: number, b: any) => [number, number, number, number];
|
|
3547
5205
|
readonly sdfrecord_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3548
5206
|
readonly sdfrecordmetadata_byteLen: (a: number) => bigint;
|
|
3549
5207
|
readonly sdfrecordmetadata_byteOffset: (a: number) => bigint;
|
|
@@ -3556,7 +5214,7 @@ export interface InitOutput {
|
|
|
3556
5214
|
readonly sdfrecordstream_isEnd: (a: number) => number;
|
|
3557
5215
|
readonly sdfrecordstream_linesConsumed: (a: number) => number;
|
|
3558
5216
|
readonly sdfrecordstream_nextRecord: (a: number) => [number, number, number];
|
|
3559
|
-
readonly sdfrecordstream_open: (a: number, b: number) => [number, number, number];
|
|
5217
|
+
readonly sdfrecordstream_open: (a: number, b: number, c: any) => [number, number, number];
|
|
3560
5218
|
readonly sdfrecordstream_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3561
5219
|
readonly sdfrecordstream_recordsConsumed: (a: number) => number;
|
|
3562
5220
|
readonly sgroupbracket_new: (a: any) => [number, number, number];
|
|
@@ -3585,6 +5243,13 @@ export interface InitOutput {
|
|
|
3585
5243
|
readonly smartsparseparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
|
|
3586
5244
|
readonly smartsparseparams_parseName: (a: number) => number;
|
|
3587
5245
|
readonly smartsparseparams_replacements: (a: number) => [number, number, number];
|
|
5246
|
+
readonly smartsparseparams_set_allowCxsmiles: (a: number, b: any) => [number, number];
|
|
5247
|
+
readonly smartsparseparams_set_debugParse: (a: number, b: any) => [number, number];
|
|
5248
|
+
readonly smartsparseparams_set_mergeHs: (a: number, b: any) => [number, number];
|
|
5249
|
+
readonly smartsparseparams_set_parseName: (a: number, b: any) => [number, number];
|
|
5250
|
+
readonly smartsparseparams_set_replacements: (a: number, b: any) => [number, number];
|
|
5251
|
+
readonly smartsparseparams_set_skipCleanup: (a: number, b: any) => [number, number];
|
|
5252
|
+
readonly smartsparseparams_set_strictCxsmiles: (a: number, b: any) => [number, number];
|
|
3588
5253
|
readonly smartsparseparams_skipCleanup: (a: number) => number;
|
|
3589
5254
|
readonly smartsparseparams_strictCxsmiles: (a: number) => number;
|
|
3590
5255
|
readonly smartswriteerror_cause: (a: number) => [number, number, number];
|
|
@@ -3596,6 +5261,10 @@ export interface InitOutput {
|
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3596
5261
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readonly smartswriteparams_isomericSmiles: (a: number) => number;
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3597
5262
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readonly smartswriteparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
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3598
5263
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readonly smartswriteparams_rootedAtAtom: (a: number) => any;
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5264
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+
readonly smartswriteparams_set_includeAtomMaps: (a: number, b: any) => [number, number];
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5265
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+
readonly smartswriteparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
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5266
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+
readonly smartswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
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5267
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+
readonly smartswriteparams_set_rootedAtAtom: (a: number, b: any) => [number, number];
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3599
5268
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readonly smileserror_cause: (a: number) => any;
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3600
5269
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readonly smileserror_domain: (a: number) => [number, number];
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3601
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readonly smileserror_kind: (a: number) => [number, number];
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@@ -3607,8 +5276,25 @@ export interface InitOutput {
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3607
5276
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readonly smilesparseparams_removeHs: (a: number) => number;
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3608
5277
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readonly smilesparseparams_replacements: (a: number) => any;
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3609
5278
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readonly smilesparseparams_sanitize: (a: number) => number;
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5279
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+
readonly smilesparseparams_set_allowCxsmiles: (a: number, b: any) => [number, number];
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5280
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+
readonly smilesparseparams_set_debugParse: (a: number, b: any) => [number, number];
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5281
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+
readonly smilesparseparams_set_parseName: (a: number, b: any) => [number, number];
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5282
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+
readonly smilesparseparams_set_removeHs: (a: number, b: any) => [number, number];
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5283
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+
readonly smilesparseparams_set_replacements: (a: number, b: any) => [number, number];
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5284
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+
readonly smilesparseparams_set_sanitize: (a: number, b: any) => [number, number];
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5285
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+
readonly smilesparseparams_set_skipCleanup: (a: number, b: any) => [number, number];
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5286
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+
readonly smilesparseparams_set_strictCxsmiles: (a: number, b: any) => [number, number];
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3610
5287
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readonly smilesparseparams_skipCleanup: (a: number) => number;
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3611
5288
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readonly smilesparseparams_strictCxsmiles: (a: number) => number;
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5289
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+
readonly smilesstereoerror_actual: (a: number) => any;
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5290
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+
readonly smilesstereoerror_cause: (a: number) => [number, number, number];
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5291
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+
readonly smilesstereoerror_dimension: (a: number) => any;
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5292
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+
readonly smilesstereoerror_domain: (a: number) => [number, number];
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5293
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+
readonly smilesstereoerror_expected: (a: number) => any;
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5294
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+
readonly smilesstereoerror_field: (a: number) => any;
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5295
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+
readonly smilesstereoerror_id: (a: number) => any;
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5296
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+
readonly smilesstereoerror_kind: (a: number) => [number, number];
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5297
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+
readonly smilesstereoerror_message: (a: number) => [number, number];
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3612
5298
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readonly smileswriteerror_cause: (a: number) => any;
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3613
5299
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readonly smileswriteerror_domain: (a: number) => [number, number];
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3614
5300
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readonly smileswriteerror_kind: (a: number) => [number, number];
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@@ -3623,6 +5309,15 @@ export interface InitOutput {
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3623
5309
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readonly smileswriteparams_kekule: (a: number) => number;
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3624
5310
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readonly smileswriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any) => [number, number, number];
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3625
5311
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readonly smileswriteparams_rootedAtAtom: (a: number) => any;
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5312
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+
readonly smileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
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5313
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+
readonly smileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
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5314
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+
readonly smileswriteparams_set_canonical: (a: number, b: any) => [number, number];
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5315
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+
readonly smileswriteparams_set_cleanStereo: (a: number, b: any) => [number, number];
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5316
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+
readonly smileswriteparams_set_ignoreAtomMapNumbers: (a: number, b: any) => [number, number];
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5317
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+
readonly smileswriteparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
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5318
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+
readonly smileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
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5319
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+
readonly smileswriteparams_set_kekule: (a: number, b: any) => [number, number];
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5320
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+
readonly smileswriteparams_set_rootedAtAtom: (a: number, b: any) => [number, number];
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3626
5321
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readonly sparsebitfingerprint_nBits: (a: number) => number;
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3627
5322
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readonly sparsebitfingerprint_onBits: (a: number) => any;
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3628
5323
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readonly sparsecountfingerprint32_fuzzyAnd: (a: number, b: number) => [number, number, number];
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@@ -3653,10 +5348,23 @@ export interface InitOutput {
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3653
5348
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readonly sparsecountfingerprint_withMultipliedScalar: (a: number, b: any) => [number, number, number];
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3654
5349
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readonly sparsecountfingerprint_withSubtracted: (a: number, b: number) => [number, number, number];
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3655
5350
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readonly sparsecountfingerprint_withSubtractedScalar: (a: number, b: any) => [number, number, number];
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5351
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+
readonly stereoerror_cause: (a: number) => [number, number, number];
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5352
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+
readonly stereoerror_domain: (a: number) => [number, number];
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5353
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+
readonly stereoerror_kind: (a: number) => [number, number];
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5354
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+
readonly stereoerror_message: (a: number) => [number, number];
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5355
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+
readonly stereogroup_atoms: (a: number) => any;
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5356
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+
readonly stereogroup_bonds: (a: number) => any;
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5357
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+
readonly stereogroup_kind: (a: number) => number;
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5358
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+
readonly stereogroup_new: (a: any, b: any, c: any) => [number, number, number];
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3656
5359
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readonly stereoreaderror_cause: (a: number) => any;
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3657
5360
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readonly stereoreaderror_domain: (a: number) => [number, number];
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3658
5361
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readonly stereoreaderror_kind: (a: number) => [number, number];
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3659
5362
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readonly stereoreaderror_message: (a: number) => [number, number];
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5363
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+
readonly structuretagparams_conformerId: (a: number) => number;
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5364
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+
readonly structuretagparams_new: (a: any, b: any) => [number, number, number];
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5365
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+
readonly structuretagparams_replaceExistingTags: (a: number) => number;
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5366
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+
readonly structuretagparams_set_conformerId: (a: number, b: any) => [number, number];
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5367
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+
readonly structuretagparams_set_replaceExistingTags: (a: number, b: any) => [number, number];
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3660
5368
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readonly substancegroup_crossingBondCorrespondence: (a: number) => any;
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3661
5369
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readonly substancegroup_cstates: (a: number) => any;
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3662
5370
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readonly substancegroup_display: (a: number) => any;
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@@ -3691,21 +5399,62 @@ export interface InitOutput {
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3691
5399
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readonly substructmatcherror_rdkitFunction: (a: number) => any;
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3692
5400
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readonly substructmatchparams_aromaticMatchesConjugated: (a: number) => number;
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3693
5401
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readonly substructmatchparams_aromaticMatchesSingleOrDouble: (a: number) => number;
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5402
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+
readonly substructmatchparams_atomMatch: (a: number) => any;
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3694
5403
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readonly substructmatchparams_atomProperties: (a: number) => any;
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5404
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+
readonly substructmatchparams_bondMatch: (a: number) => any;
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3695
5405
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readonly substructmatchparams_bondProperties: (a: number) => any;
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3696
5406
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readonly substructmatchparams_extraAtomCheckOverridesDefaultCheck: (a: number) => number;
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3697
5407
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readonly substructmatchparams_extraBondCheckOverridesDefaultCheck: (a: number) => number;
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5408
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+
readonly substructmatchparams_finalMatch: (a: number) => any;
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3698
5409
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readonly substructmatchparams_maxMatches: (a: number) => number;
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3699
5410
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readonly substructmatchparams_maxRecursiveMatches: (a: number) => number;
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3700
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-
readonly substructmatchparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any, l: any, m: any, n: any, o: any, p: any) => [number, number, number];
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5411
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+
readonly substructmatchparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any, l: any, m: any, n: any, o: any, p: any, q: any, r: any, s: any) => [number, number, number];
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3701
5412
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readonly substructmatchparams_numThreads: (a: number) => number;
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3702
5413
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readonly substructmatchparams_recursionPossible: (a: number) => number;
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5414
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+
readonly substructmatchparams_set_aromaticMatchesConjugated: (a: number, b: any) => [number, number];
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5415
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+
readonly substructmatchparams_set_aromaticMatchesSingleOrDouble: (a: number, b: any) => [number, number];
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5416
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+
readonly substructmatchparams_set_atomMatch: (a: number, b: any) => [number, number];
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5417
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+
readonly substructmatchparams_set_atomProperties: (a: number, b: any) => [number, number];
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5418
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+
readonly substructmatchparams_set_bondMatch: (a: number, b: any) => [number, number];
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5419
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+
readonly substructmatchparams_set_bondProperties: (a: number, b: any) => [number, number];
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5420
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+
readonly substructmatchparams_set_extraAtomCheckOverridesDefaultCheck: (a: number, b: any) => [number, number];
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5421
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+
readonly substructmatchparams_set_extraBondCheckOverridesDefaultCheck: (a: number, b: any) => [number, number];
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5422
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+
readonly substructmatchparams_set_finalMatch: (a: number, b: any) => [number, number];
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5423
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+
readonly substructmatchparams_set_maxMatches: (a: number, b: any) => [number, number];
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5424
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+
readonly substructmatchparams_set_maxRecursiveMatches: (a: number, b: any) => [number, number];
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5425
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+
readonly substructmatchparams_set_numThreads: (a: number, b: any) => [number, number];
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5426
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+
readonly substructmatchparams_set_recursionPossible: (a: number, b: any) => [number, number];
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5427
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+
readonly substructmatchparams_set_specifiedStereoQueryMatchesUnspecified: (a: number, b: any) => [number, number];
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5428
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+
readonly substructmatchparams_set_uniquify: (a: number, b: any) => [number, number];
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5429
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+
readonly substructmatchparams_set_useChirality: (a: number, b: any) => [number, number];
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5430
|
+
readonly substructmatchparams_set_useEnhancedStereo: (a: number, b: any) => [number, number];
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5431
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+
readonly substructmatchparams_set_useGenericMatchers: (a: number, b: any) => [number, number];
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5432
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+
readonly substructmatchparams_set_useQueryQueryMatches: (a: number, b: any) => [number, number];
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3703
5433
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readonly substructmatchparams_specifiedStereoQueryMatchesUnspecified: (a: number) => number;
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3704
5434
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readonly substructmatchparams_uniquify: (a: number) => number;
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3705
5435
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readonly substructmatchparams_useChirality: (a: number) => number;
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3706
5436
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readonly substructmatchparams_useEnhancedStereo: (a: number) => number;
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3707
5437
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readonly substructmatchparams_useGenericMatchers: (a: number) => number;
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3708
5438
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readonly substructmatchparams_useQueryQueryMatches: (a: number) => number;
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|
5439
|
+
readonly supportMatrix: () => any;
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5440
|
+
readonly supportmatrixentry_feature: (a: number) => number;
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5441
|
+
readonly supportmatrixentry_operation: (a: number) => any;
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5442
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+
readonly templateattachment_label: (a: number) => [number, number];
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5443
|
+
readonly templateattachment_new: (a: any, b: number, c: number) => [number, number, number];
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5444
|
+
readonly templateattachment_target: (a: number) => number;
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5445
|
+
readonly templateattachmentorder_entries: (a: number) => [number, number];
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5446
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+
readonly templateattachmentorder_new: (a: any) => [number, number, number];
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5447
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+
readonly templateattachmentordererror_atomCount: (a: number) => any;
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5448
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+
readonly templateattachmentordererror_duplicatePosition: (a: number) => any;
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5449
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+
readonly templateattachmentordererror_firstPosition: (a: number) => any;
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5450
|
+
readonly templateattachmentordererror_kind: (a: number) => [number, number];
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5451
|
+
readonly templateattachmentordererror_label: (a: number) => any;
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5452
|
+
readonly templateattachmentordererror_mappingLen: (a: number) => any;
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5453
|
+
readonly templateattachmentordererror_message: (a: number) => [number, number];
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|
5454
|
+
readonly templateattachmentordererror_position: (a: number) => any;
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5455
|
+
readonly templateattachmentordererror_target: (a: number) => any;
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|
5456
|
+
readonly tetrahedralstereo_center: (a: number) => number;
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|
5457
|
+
readonly tetrahedralstereo_ligands: (a: number) => any;
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3709
5458
|
readonly topologicalfingerprinterror_cause: (a: number) => any;
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3710
5459
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readonly topologicalfingerprinterror_domain: (a: number) => [number, number];
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3711
5460
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readonly topologicalfingerprinterror_field: (a: number) => any;
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@@ -3717,6 +5466,8 @@ export interface InitOutput {
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3717
5466
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readonly topologicalfingerprintoutputrequest_atomBits: (a: number) => number;
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3718
5467
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readonly topologicalfingerprintoutputrequest_bitInfo: (a: number) => number;
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3719
5468
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readonly topologicalfingerprintoutputrequest_new: (a: any, b: any) => [number, number, number];
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|
5469
|
+
readonly topologicalfingerprintoutputrequest_set_atomBits: (a: number, b: any) => [number, number];
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5470
|
+
readonly topologicalfingerprintoutputrequest_set_bitInfo: (a: number, b: any) => [number, number];
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3720
5471
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readonly topologicalfingerprintparams_atomInvariants: (a: number) => any;
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3721
5472
|
readonly topologicalfingerprintparams_branchedPaths: (a: number) => number;
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3722
5473
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readonly topologicalfingerprintparams_fpSize: (a: number) => number;
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@@ -3726,6 +5477,17 @@ export interface InitOutput {
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3726
5477
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readonly topologicalfingerprintparams_minSize: (a: number) => number;
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3727
5478
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readonly topologicalfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any) => [number, number, number];
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3728
5479
|
readonly topologicalfingerprintparams_numBitsPerFeature: (a: number) => number;
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|
5480
|
+
readonly topologicalfingerprintparams_set_atomInvariants: (a: number, b: any) => [number, number];
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|
5481
|
+
readonly topologicalfingerprintparams_set_branchedPaths: (a: number, b: any) => [number, number];
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|
5482
|
+
readonly topologicalfingerprintparams_set_fpSize: (a: number, b: any) => [number, number];
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|
5483
|
+
readonly topologicalfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
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|
5484
|
+
readonly topologicalfingerprintparams_set_maxPath: (a: number, b: any) => [number, number];
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|
5485
|
+
readonly topologicalfingerprintparams_set_minPath: (a: number, b: any) => [number, number];
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|
5486
|
+
readonly topologicalfingerprintparams_set_minSize: (a: number, b: any) => [number, number];
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|
5487
|
+
readonly topologicalfingerprintparams_set_numBitsPerFeature: (a: number, b: any) => [number, number];
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|
5488
|
+
readonly topologicalfingerprintparams_set_targetDensity: (a: number, b: any) => [number, number];
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|
5489
|
+
readonly topologicalfingerprintparams_set_useBondOrder: (a: number, b: any) => [number, number];
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|
5490
|
+
readonly topologicalfingerprintparams_set_useHs: (a: number, b: any) => [number, number];
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|
3729
5491
|
readonly topologicalfingerprintparams_targetDensity: (a: number) => number;
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|
3730
5492
|
readonly topologicalfingerprintparams_useBondOrder: (a: number) => number;
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3731
5493
|
readonly topologicalfingerprintparams_useHs: (a: number) => number;
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@@ -3738,6 +5500,12 @@ export interface InitOutput {
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|
3738
5500
|
readonly topologicaltorsioncallparams_customBondInvariants: (a: number) => any;
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3739
5501
|
readonly topologicaltorsioncallparams_fromAtoms: (a: number) => any;
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|
3740
5502
|
readonly topologicaltorsioncallparams_ignoreAtoms: (a: number) => any;
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|
5503
|
+
readonly topologicaltorsioncallparams_set_conformerId: (a: number, b: any) => [number, number];
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|
5504
|
+
readonly topologicaltorsioncallparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
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|
5505
|
+
readonly topologicaltorsioncallparams_set_customBondInvariants: (a: number, b: any) => [number, number];
|
|
5506
|
+
readonly topologicaltorsioncallparams_set_fromAtoms: (a: number, b: any) => [number, number];
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|
5507
|
+
readonly topologicaltorsioncallparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
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|
5508
|
+
readonly topologicaltorsioncallparams_set_useLegacyStereoPerception: (a: number, b: any) => [number, number];
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|
3741
5509
|
readonly topologicaltorsioncallparams_useLegacyStereoPerception: (a: number) => number;
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|
3742
5510
|
readonly topologicaltorsionfingerprintgenerator_construct: (a: any, b: any) => [number, number, number];
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3743
5511
|
readonly topologicaltorsionfingerprintgenerator_counts: (a: number, b: any, c: any) => [number, number, number];
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@@ -3757,6 +5525,14 @@ export interface InitOutput {
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|
3757
5525
|
readonly topologicaltorsionfingerprintparams_generator: (a: number) => number;
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|
3758
5526
|
readonly topologicaltorsionfingerprintparams_ignoreAtoms: (a: number) => any;
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|
3759
5527
|
readonly topologicaltorsionfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
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|
5528
|
+
readonly topologicaltorsionfingerprintparams_set_atomInvariantsGenerator: (a: number, b: any) => [number, number];
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|
5529
|
+
readonly topologicaltorsionfingerprintparams_set_conformerId: (a: number, b: any) => [number, number];
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|
5530
|
+
readonly topologicaltorsionfingerprintparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
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|
5531
|
+
readonly topologicaltorsionfingerprintparams_set_customBondInvariants: (a: number, b: any) => [number, number];
|
|
5532
|
+
readonly topologicaltorsionfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
|
|
5533
|
+
readonly topologicaltorsionfingerprintparams_set_generator: (a: number, b: any) => [number, number];
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|
5534
|
+
readonly topologicaltorsionfingerprintparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
|
|
5535
|
+
readonly topologicaltorsionfingerprintparams_set_useLegacyStereoPerception: (a: number, b: any) => [number, number];
|
|
3760
5536
|
readonly topologicaltorsionfingerprintparams_useLegacyStereoPerception: (a: number) => number;
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|
3761
5537
|
readonly topologicaltorsionparams_bitsPerFeature: (a: number) => number;
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|
3762
5538
|
readonly topologicaltorsionparams_construct: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
|
|
@@ -3766,6 +5542,13 @@ export interface InitOutput {
|
|
|
3766
5542
|
readonly topologicaltorsionparams_includeChirality: (a: number) => number;
|
|
3767
5543
|
readonly topologicaltorsionparams_infoString: (a: number) => [number, number];
|
|
3768
5544
|
readonly topologicaltorsionparams_onlyShortestPaths: (a: number) => number;
|
|
5545
|
+
readonly topologicaltorsionparams_set_bitsPerFeature: (a: number, b: any) => [number, number];
|
|
5546
|
+
readonly topologicaltorsionparams_set_countBounds: (a: number, b: any) => [number, number];
|
|
5547
|
+
readonly topologicaltorsionparams_set_countSimulation: (a: number, b: any) => [number, number];
|
|
5548
|
+
readonly topologicaltorsionparams_set_fpSize: (a: number, b: any) => [number, number];
|
|
5549
|
+
readonly topologicaltorsionparams_set_includeChirality: (a: number, b: any) => [number, number];
|
|
5550
|
+
readonly topologicaltorsionparams_set_onlyShortestPaths: (a: number, b: any) => [number, number];
|
|
5551
|
+
readonly topologicaltorsionparams_set_torsionAtomCount: (a: number, b: any) => [number, number];
|
|
3769
5552
|
readonly topologicaltorsionparams_toJson: (a: number) => [number, number];
|
|
3770
5553
|
readonly topologicaltorsionparams_torsionAtomCount: (a: number) => number;
|
|
3771
5554
|
readonly topologicaltorsionparams_withJson: (a: number, b: number, c: number) => [number, number, number];
|
|
@@ -3805,6 +5588,14 @@ export interface InitOutput {
|
|
|
3805
5588
|
readonly topologicaltorsionsettings_set_onlyShortestPaths: (a: number, b: any) => [number, number];
|
|
3806
5589
|
readonly topologicaltorsionsettings_set_torsionAtomCount: (a: number, b: any) => [number, number];
|
|
3807
5590
|
readonly topologicaltorsionsettings_torsionAtomCount: (a: number) => [number, number, number];
|
|
5591
|
+
readonly topologyblock_atoms: (a: number) => any;
|
|
5592
|
+
readonly topologyblock_bonds: (a: number) => any;
|
|
5593
|
+
readonly topologyblock_stereoGroups: (a: number) => any;
|
|
5594
|
+
readonly topologyblock_substanceGroups: (a: number) => any;
|
|
5595
|
+
readonly transformerror_cause: (a: number) => [number, number, number];
|
|
5596
|
+
readonly transformerror_domain: (a: number) => [number, number];
|
|
5597
|
+
readonly transformerror_kind: (a: number) => [number, number];
|
|
5598
|
+
readonly transformerror_message: (a: number) => [number, number];
|
|
3808
5599
|
readonly valenceerror_atom: (a: number) => [number, number, number];
|
|
3809
5600
|
readonly valenceerror_atomCount: (a: number) => [number, number, number];
|
|
3810
5601
|
readonly valenceerror_atomicNumber: (a: number) => [number, number, number];
|
|
@@ -3831,6 +5622,8 @@ export interface InitOutput {
|
|
|
3831
5622
|
readonly valenceerror_value: (a: number) => [number, number, number];
|
|
3832
5623
|
readonly valenceparams_model: (a: number) => number;
|
|
3833
5624
|
readonly valenceparams_new: (a: any, b: any) => [number, number, number];
|
|
5625
|
+
readonly valenceparams_set_model: (a: number, b: any) => [number, number];
|
|
5626
|
+
readonly valenceparams_set_strict: (a: number, b: any) => [number, number];
|
|
3834
5627
|
readonly valenceparams_strict: (a: number) => number;
|
|
3835
5628
|
readonly version: () => [number, number];
|
|
3836
5629
|
readonly writeCxSmarts: (a: any, b: any) => [number, number, number, number];
|
|
@@ -3849,48 +5642,90 @@ export interface InitOutput {
|
|
|
3849
5642
|
readonly xyzwriteparams_conformerId: (a: number) => any;
|
|
3850
5643
|
readonly xyzwriteparams_new: (a: any, b: any) => [number, number, number];
|
|
3851
5644
|
readonly xyzwriteparams_precision: (a: number) => number;
|
|
3852
|
-
readonly
|
|
3853
|
-
readonly
|
|
3854
|
-
readonly
|
|
3855
|
-
readonly
|
|
3856
|
-
readonly
|
|
3857
|
-
readonly
|
|
3858
|
-
readonly
|
|
3859
|
-
readonly
|
|
3860
|
-
readonly
|
|
3861
|
-
readonly
|
|
3862
|
-
readonly
|
|
3863
|
-
readonly
|
|
3864
|
-
readonly
|
|
3865
|
-
readonly
|
|
3866
|
-
readonly
|
|
3867
|
-
readonly
|
|
3868
|
-
readonly
|
|
3869
|
-
readonly
|
|
3870
|
-
readonly
|
|
3871
|
-
readonly
|
|
3872
|
-
readonly
|
|
3873
|
-
readonly
|
|
3874
|
-
readonly
|
|
3875
|
-
readonly
|
|
3876
|
-
readonly
|
|
3877
|
-
readonly
|
|
3878
|
-
readonly
|
|
3879
|
-
readonly
|
|
3880
|
-
readonly
|
|
3881
|
-
readonly
|
|
3882
|
-
readonly
|
|
3883
|
-
readonly
|
|
3884
|
-
readonly
|
|
3885
|
-
readonly
|
|
3886
|
-
readonly
|
|
3887
|
-
readonly
|
|
3888
|
-
readonly
|
|
3889
|
-
readonly
|
|
3890
|
-
readonly
|
|
3891
|
-
readonly
|
|
3892
|
-
readonly
|
|
3893
|
-
readonly
|
|
5645
|
+
readonly xyzwriteparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
5646
|
+
readonly xyzwriteparams_set_precision: (a: number, b: any) => [number, number];
|
|
5647
|
+
readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb: (a: number, b: number, c: number) => void;
|
|
5648
|
+
readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1347: (a: number, b: number, c: number) => void;
|
|
5649
|
+
readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1348: (a: number, b: number, c: number) => void;
|
|
5650
|
+
readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1631: (a: number, b: number, c: number) => void;
|
|
5651
|
+
readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1830: (a: number, b: number, c: number) => void;
|
|
5652
|
+
readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_708: (a: number, b: number, c: number) => void;
|
|
5653
|
+
readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_799: (a: number, b: number, c: number) => void;
|
|
5654
|
+
readonly wasm_bindgen__convert__closures________invoke__h0755900259906b26: (a: number, b: number, c: number) => void;
|
|
5655
|
+
readonly wasm_bindgen__convert__closures________invoke__h0758fb54137c3da1: (a: number, b: number, c: number) => void;
|
|
5656
|
+
readonly wasm_bindgen__convert__closures________invoke__h09249bc1e33bf636: (a: number, b: number, c: number) => void;
|
|
5657
|
+
readonly wasm_bindgen__convert__closures________invoke__h16255e5444ac6fd7: (a: number, b: number, c: number) => void;
|
|
5658
|
+
readonly wasm_bindgen__convert__closures________invoke__h1bfd4a33dff3a7d3: (a: number, b: number, c: number) => void;
|
|
5659
|
+
readonly wasm_bindgen__convert__closures________invoke__h1c92caff7acd310c: (a: number, b: number, c: number) => void;
|
|
5660
|
+
readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef: (a: number, b: number, c: number) => void;
|
|
5661
|
+
readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1049: (a: number, b: number, c: number) => void;
|
|
5662
|
+
readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1349: (a: number, b: number, c: number) => void;
|
|
5663
|
+
readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1379: (a: number, b: number, c: number) => void;
|
|
5664
|
+
readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1800: (a: number, b: number, c: number) => void;
|
|
5665
|
+
readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_709: (a: number, b: number, c: number) => void;
|
|
5666
|
+
readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_800: (a: number, b: number, c: number) => void;
|
|
5667
|
+
readonly wasm_bindgen__convert__closures________invoke__h2c5cdcaf9ecb14d9: (a: number, b: number, c: number) => void;
|
|
5668
|
+
readonly wasm_bindgen__convert__closures________invoke__h2c5cdcaf9ecb14d9_1594: (a: number, b: number, c: number) => void;
|
|
5669
|
+
readonly wasm_bindgen__convert__closures________invoke__h2c5cdcaf9ecb14d9_1595: (a: number, b: number, c: number) => void;
|
|
5670
|
+
readonly wasm_bindgen__convert__closures________invoke__h30de2469a1573805: (a: number, b: number, c: number) => void;
|
|
5671
|
+
readonly wasm_bindgen__convert__closures________invoke__h313e808bf579050d: (a: number, b: number, c: number) => void;
|
|
5672
|
+
readonly wasm_bindgen__convert__closures________invoke__h3a07b7790d0dab28: (a: number, b: number, c: number) => void;
|
|
5673
|
+
readonly wasm_bindgen__convert__closures________invoke__h3a07b7790d0dab28_1196: (a: number, b: number, c: number) => void;
|
|
5674
|
+
readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f: (a: number, b: number, c: number) => void;
|
|
5675
|
+
readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_1204: (a: number, b: number, c: number) => void;
|
|
5676
|
+
readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_1217: (a: number, b: number, c: number) => void;
|
|
5677
|
+
readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_710: (a: number, b: number, c: number) => void;
|
|
5678
|
+
readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_711: (a: number, b: number, c: number) => void;
|
|
5679
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3: (a: number, b: number, c: number) => void;
|
|
5680
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1244: (a: number, b: number, c: number) => void;
|
|
5681
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1449: (a: number, b: number, c: number) => void;
|
|
5682
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1503: (a: number, b: number, c: number) => void;
|
|
5683
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1650: (a: number, b: number, c: number) => void;
|
|
5684
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1651: (a: number, b: number, c: number) => void;
|
|
5685
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1809: (a: number, b: number, c: number) => void;
|
|
5686
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1811: (a: number, b: number, c: number) => void;
|
|
5687
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_601: (a: number, b: number, c: number) => void;
|
|
5688
|
+
readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_961: (a: number, b: number, c: number) => void;
|
|
5689
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846: (a: number, b: number, c: number) => void;
|
|
5690
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1661: (a: number, b: number, c: number) => void;
|
|
5691
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1696: (a: number, b: number, c: number) => void;
|
|
5692
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1698: (a: number, b: number, c: number) => void;
|
|
5693
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1808: (a: number, b: number, c: number) => void;
|
|
5694
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1810: (a: number, b: number, c: number) => void;
|
|
5695
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1856: (a: number, b: number, c: number) => void;
|
|
5696
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1859: (a: number, b: number, c: number) => void;
|
|
5697
|
+
readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_483: (a: number, b: number, c: number) => void;
|
|
5698
|
+
readonly wasm_bindgen__convert__closures________invoke__h4f95a2df47a16944: (a: number, b: number, c: number) => void;
|
|
5699
|
+
readonly wasm_bindgen__convert__closures________invoke__h576573dc0a231b17: (a: number, b: number, c: number) => void;
|
|
5700
|
+
readonly wasm_bindgen__convert__closures________invoke__h576573dc0a231b17_1243: (a: number, b: number, c: number) => void;
|
|
5701
|
+
readonly wasm_bindgen__convert__closures________invoke__h594cf18f75f96704: (a: number, b: number, c: number) => void;
|
|
5702
|
+
readonly wasm_bindgen__convert__closures________invoke__h5adfeddedbc698a9: (a: number, b: number, c: number) => void;
|
|
5703
|
+
readonly wasm_bindgen__convert__closures________invoke__h5cc131b1726837b2: (a: number, b: number, c: number) => void;
|
|
5704
|
+
readonly wasm_bindgen__convert__closures________invoke__h5ffd7c6335351b7a: (a: number, b: number, c: number) => void;
|
|
5705
|
+
readonly wasm_bindgen__convert__closures________invoke__h677411a564b39505: (a: number, b: number, c: number) => void;
|
|
5706
|
+
readonly wasm_bindgen__convert__closures________invoke__h6f27f52eaaaa84e7: (a: number, b: number, c: number) => void;
|
|
5707
|
+
readonly wasm_bindgen__convert__closures________invoke__h7119713d4317d717: (a: number, b: number, c: number) => void;
|
|
5708
|
+
readonly wasm_bindgen__convert__closures________invoke__h71cfffc567ddcf1e: (a: number, b: number, c: number) => void;
|
|
5709
|
+
readonly wasm_bindgen__convert__closures________invoke__h838a43ddf3f95111: (a: number, b: number, c: number) => void;
|
|
5710
|
+
readonly wasm_bindgen__convert__closures________invoke__h87713fb0728926f6: (a: number, b: number, c: number) => void;
|
|
5711
|
+
readonly wasm_bindgen__convert__closures________invoke__h8820171d67c63a42: (a: number, b: number, c: number) => void;
|
|
5712
|
+
readonly wasm_bindgen__convert__closures________invoke__h8d4bff015c72dced: (a: number, b: number, c: number) => void;
|
|
5713
|
+
readonly wasm_bindgen__convert__closures________invoke__h9b8f65fef3671550: (a: number, b: number, c: number) => void;
|
|
5714
|
+
readonly wasm_bindgen__convert__closures________invoke__h9b8f65fef3671550_1857: (a: number, b: number, c: number) => void;
|
|
5715
|
+
readonly wasm_bindgen__convert__closures________invoke__h9b8f65fef3671550_1858: (a: number, b: number, c: number) => void;
|
|
5716
|
+
readonly wasm_bindgen__convert__closures________invoke__ha6722a3dec2a6289: (a: number, b: number, c: number) => void;
|
|
5717
|
+
readonly wasm_bindgen__convert__closures________invoke__hc1bc48614b4bd9f4: (a: number, b: number, c: number) => void;
|
|
5718
|
+
readonly wasm_bindgen__convert__closures________invoke__hc9effd77fb63ce9f: (a: number, b: number, c: number) => void;
|
|
5719
|
+
readonly wasm_bindgen__convert__closures________invoke__hce3e088eb8ff7817: (a: number, b: number, c: number) => void;
|
|
5720
|
+
readonly wasm_bindgen__convert__closures________invoke__hd5d8bbcab15ffecb: (a: number, b: number, c: number) => void;
|
|
5721
|
+
readonly wasm_bindgen__convert__closures________invoke__hd7aa8d8ad5f4e473: (a: number, b: number, c: number) => void;
|
|
5722
|
+
readonly wasm_bindgen__convert__closures________invoke__hd98ae6622150137c: (a: number, b: number, c: number) => void;
|
|
5723
|
+
readonly wasm_bindgen__convert__closures________invoke__hde947f8fae7b43c5: (a: number, b: number, c: number) => void;
|
|
5724
|
+
readonly wasm_bindgen__convert__closures________invoke__hf3597466d120c7f4: (a: number, b: number, c: number) => void;
|
|
5725
|
+
readonly wasm_bindgen__convert__closures________invoke__hf594920ae3c3d3d4: (a: number, b: number, c: number) => void;
|
|
5726
|
+
readonly wasm_bindgen__convert__closures________invoke__hf75cb846bd1ed9e9: (a: number, b: number, c: number) => void;
|
|
5727
|
+
readonly wasm_bindgen__convert__closures________invoke__hf9135a8318d544a3: (a: number, b: number, c: number) => void;
|
|
5728
|
+
readonly wasm_bindgen__convert__closures________invoke__hfd4b6b6a3dfad278: (a: number, b: number, c: number) => void;
|
|
3894
5729
|
readonly __wbindgen_malloc: (a: number, b: number) => number;
|
|
3895
5730
|
readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
|
|
3896
5731
|
readonly __wbindgen_exn_store: (a: number) => void;
|
|
@@ -3923,3 +5758,20 @@ export function initSync(module: { module: SyncInitInput } | SyncInitInput): Ini
|
|
|
3923
5758
|
* @returns {Promise<InitOutput>}
|
|
3924
5759
|
*/
|
|
3925
5760
|
export default function __wbg_init (module_or_path?: { module_or_path: InitInput | Promise<InitInput> } | InitInput | Promise<InitInput>): Promise<InitOutput>;
|
|
5761
|
+
|
|
5762
|
+
/** Alias of `Molecule.fromSdf`. */
|
|
5763
|
+
export const molFromSdf: typeof Molecule.fromSdf;
|
|
5764
|
+
/** Alias of `Molecule.fromSmiles`. */
|
|
5765
|
+
export const molFromSmiles: typeof Molecule.fromSmiles;
|
|
5766
|
+
/** Alias of `Molecule.fromXyzBlock`. */
|
|
5767
|
+
export const molFromXyzBlock: typeof Molecule.fromXyzBlock;
|
|
5768
|
+
/** Alias of `Molecule.fromMol2`. */
|
|
5769
|
+
export const molFromMol2: typeof Molecule.fromMol2;
|
|
5770
|
+
/** Alias of `Molecule.fromMol`. */
|
|
5771
|
+
export const molFromMol: typeof Molecule.fromMol;
|
|
5772
|
+
/** Alias of `MoleculeBatch.fromSdfRecords`. */
|
|
5773
|
+
export const molsFromSdfRecords: typeof MoleculeBatch.fromSdfRecords;
|
|
5774
|
+
/** Alias of `MoleculeBatch.fromRecords`. */
|
|
5775
|
+
export const molsFromRecords: typeof MoleculeBatch.fromRecords;
|
|
5776
|
+
/** Alias of `MoleculeBatch.fromSmilesList`. */
|
|
5777
|
+
export const molsFromSmilesList: typeof MoleculeBatch.fromSmilesList;
|