@cosmol-studio/cosmolkit-core 0.5.0 → 0.5.1-rc.2
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 +5 -0
- package/package.json +3 -3
- package/snippets/wasm-wasm-e3bae62d6870a044/inline1.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline10.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline11.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline12.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline13.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline14.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline15.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline16.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline17.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline18.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline19.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline20.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline21.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline22.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline23.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline24.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline25.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline26.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline27.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline28.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline29.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline3.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline31.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline32.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline33.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline34.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline37.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline39.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline42.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline43.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline45.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline6.js +1 -0
- package/snippets/wasm-wasm-e3bae62d6870a044/inline7.js +1 -0
- package/wasm_wasm.d.ts +1740 -230
- package/wasm_wasm.js +11508 -4796
- package/wasm_wasm_bg.wasm +0 -0
- package/wasm_wasm_bg.wasm.d.ts +609 -83
- /package/snippets/{wasm-wasm-73e3407914ea0d5f → wasm-wasm-e3bae62d6870a044}/inline0.js +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline1.js → wasm-wasm-e3bae62d6870a044/inline2.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline6.js → wasm-wasm-e3bae62d6870a044/inline30.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline7.js → wasm-wasm-e3bae62d6870a044/inline35.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline8.js → wasm-wasm-e3bae62d6870a044/inline36.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline9.js → wasm-wasm-e3bae62d6870a044/inline38.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline2.js → wasm-wasm-e3bae62d6870a044/inline4.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline10.js → wasm-wasm-e3bae62d6870a044/inline40.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline11.js → wasm-wasm-e3bae62d6870a044/inline41.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline12.js → wasm-wasm-e3bae62d6870a044/inline44.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline13.js → wasm-wasm-e3bae62d6870a044/inline46.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline3.js → wasm-wasm-e3bae62d6870a044/inline5.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline4.js → wasm-wasm-e3bae62d6870a044/inline8.js} +0 -0
- /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline5.js → wasm-wasm-e3bae62d6870a044/inline9.js} +0 -0
package/wasm_wasm.d.ts
CHANGED
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@@ -1,20 +1,247 @@
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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 AtomPositionParamsOptions {
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conformerId?: number | null;
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}
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export interface BatchExportParamsOptions {
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format?: SdfFormat;
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errors?: BatchErrorMode | null;
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nJobs?: number | null;
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progressBar?: boolean | null;
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}
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export interface BatchParamsOptions {
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errors?: BatchErrorMode | null;
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nJobs?: number | null;
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progressBar?: boolean | null;
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}
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export interface BatchQueryParamsOptions {
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nJobs?: number | null;
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progressBar?: boolean | null;
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progressCallback?: (() => void) | null;
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}
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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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}
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export interface Coordinate2DInputParamsOptions {
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zPolicy?: CoordinateZPolicy | string;
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}
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export interface Coordinate3DInputParamsOptions {
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is3d?: boolean;
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}
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export interface CxSmilesWriteParamsOptions {
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smiles?: SmilesWriteParams | SmilesWriteParamsOptions;
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fields?: CxSmilesFields;
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coordinateSelection?: CxCoordinateSelection;
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}
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export interface DistanceMatrix3dParamsOptions {
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conformerId?: number | null;
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useAtomWeights?: boolean;
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}
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export interface DistanceMatrixParamsOptions {
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useBondOrder?: boolean;
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useAtomWeights?: boolean;
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}
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export interface FragmentCxSmilesWriteParamsOptions {
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atoms?: number[];
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cx?: CxSmilesWriteParams | CxSmilesWriteParamsOptions;
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bonds?: number[] | null;
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atomSymbols?: string[] | null;
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bondSymbols?: string[] | null;
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}
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export interface FragmentSmilesWriteParamsOptions {
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atoms?: number[];
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smiles?: SmilesWriteParams | SmilesWriteParamsOptions;
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bonds?: number[] | null;
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atomSymbols?: string[] | null;
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bondSymbols?: string[] | null;
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}
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export interface KekulizeParamsOptions {
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markAtomsBonds?: boolean;
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canonical?: boolean;
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maxBacktracks?: number;
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}
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export interface Mol2ReadParamsOptions {
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sanitize?: boolean;
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removeHs?: boolean;
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variant?: Mol2Type;
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cleanupSubstructures?: boolean;
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}
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export interface MolBlockWriteParamsOptions {
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format?: SdfFormat;
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force2d?: boolean;
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includeStereo?: boolean;
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kekulize?: boolean;
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precision?: number;
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coordinateSelection?: MolCoordinateSelection;
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includeCoordinates?: 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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export interface RingSearchParamsOptions {
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includeDativeBonds?: boolean;
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includeHydrogenBonds?: boolean;
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}
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export interface SanitizeParamsOptions {
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operations?: SanitizeOperations | null;
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}
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export interface SdfBatchIterator extends IterableIterator<MoleculeBatch> {}
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export interface SdfReaderBatchIterator extends IterableIterator<MoleculeBatch> {}
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export interface SdfDatasetIterator extends IterableIterator<SdfRecord> {}
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export interface SdfReadParamsOptions {
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sanitize?: boolean;
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removeHs?: boolean;
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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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export interface SmilesParseParamsOptions {
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sanitize?: boolean;
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allowCxsmiles?: boolean;
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strictCxsmiles?: boolean;
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parseName?: boolean;
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removeHs?: boolean;
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skipCleanup?: boolean;
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debugParse?: boolean;
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replacements?: Map<string, string> | Record<string, string> | null;
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}
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export interface SmilesWriteParamsOptions {
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isomericSmiles?: boolean;
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kekule?: boolean;
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canonical?: boolean;
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cleanStereo?: boolean;
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rootedAtAtom?: number | null;
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allBondsExplicit?: boolean;
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allHydrogensExplicit?: boolean;
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includeDativeBonds?: boolean;
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ignoreAtomMapNumbers?: boolean;
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}
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export interface StructureTagParamsOptions {
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conformerId?: number;
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replaceExistingTags?: boolean;
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}
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export interface ValenceParamsOptions {
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model?: ValenceModel;
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strict?: boolean;
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}
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export interface XyzWriteParamsOptions {
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precision?: number;
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}
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export class AddHsParams {
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free(): void;
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[Symbol.dispose](): void;
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constructor(explicit_only?: boolean, add_coords?: boolean, add_residue_info?: boolean, skip_queries?: boolean, only_on_atoms?: number[] | Uint32Array | null);
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addResidueInfo: boolean;
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explicitOnly: boolean;
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get onlyOnAtoms(): number[] | null;
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set onlyOnAtoms(value: number[] | Uint32Array | null);
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skipQueries: boolean;
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}
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export class AromaticityError {
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constructor(model?: AromaticityModel | null);
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get model(): AromaticityModel;
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set model(value: AromaticityModel | null);
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}
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export class Atom {
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private constructor();
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free(): void;
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[Symbol.dispose](): void;
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atomMap(): number | null;
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atomicNumber(): number;
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chiralTagCode(): number;
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chiralTagName(): string;
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chiralTag(): ChiralTag;
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cipDescriptor(): CipDescriptor | null;
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cipNeighborOrder(): number[] | null;
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cipRank(): number | null;
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element(): Element;
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explicitHydrogens(): number;
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formalCharge(): number;
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hybridization(): Hybridization;
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id(): number;
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isAromatic(): boolean;
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isotope(): number | null;
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noImplicit(): boolean;
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radicalElectrons(): number;
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templateAttachmentOrder(): TemplateAttachmentOrder | null;
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}
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degree(): number;
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explicitValence(): number;
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implicitHydrogens(): number;
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totalHydrogens(): number;
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totalValence(): number;
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}
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export class AtomPositionParams {
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constructor(conformer_id?: number | null);
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conformerId: number | null;
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}
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export class AtomSpec {
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[Symbol.dispose](): void;
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constructor(element: Element);
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withAtomMap(value: number): AtomSpec;
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withExplicitHydrogens(value: number): AtomSpec;
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withFormalCharge(value: number): AtomSpec;
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withIsotope(value: number): AtomSpec;
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withNoImplicit(value: boolean): AtomSpec;
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}
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export class BatchError {
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@@ -62,10 +343,10 @@ export class BatchExportParams {
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free(): void;
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[Symbol.dispose](): void;
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constructor(format?: SdfFormat, errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
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-
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errors: BatchErrorMode | null;
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format: SdfFormat;
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nJobs: number | null;
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progressBar: boolean | null;
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}
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export class BatchExportReport {
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@@ -84,18 +365,18 @@ export class BatchParams {
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free(): void;
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[Symbol.dispose](): void;
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constructor(errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
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-
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-
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errors: BatchErrorMode | null;
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nJobs: number | null;
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progressBar: boolean | null;
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}
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export class BatchQueryParams {
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free(): void;
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375
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[Symbol.dispose](): void;
|
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95
376
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constructor(n_jobs?: number | null, progress_bar?: boolean | null, progress_callback?: (() => void) | null);
|
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-
|
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97
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-
|
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98
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-
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+
nJobs: number | null;
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|
+
progressBar: boolean | null;
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|
+
progressCallback: (() => void) | null;
|
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|
}
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381
|
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101
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|
export class BatchRecord {
|
|
@@ -121,6 +402,38 @@ export class BatchValidationError {
|
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121
402
|
readonly recordErrors: BatchError[];
|
|
122
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|
}
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123
404
|
|
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|
+
export class Bond {
|
|
406
|
+
private constructor();
|
|
407
|
+
free(): void;
|
|
408
|
+
[Symbol.dispose](): void;
|
|
409
|
+
begin(): number;
|
|
410
|
+
cipDescriptor(): CipDescriptor | null;
|
|
411
|
+
cipNeighborOrder(): number[] | null;
|
|
412
|
+
directionCode(): number;
|
|
413
|
+
directionName(): string;
|
|
414
|
+
direction(): BondDirection;
|
|
415
|
+
end(): number;
|
|
416
|
+
id(): number;
|
|
417
|
+
isAromatic(): boolean;
|
|
418
|
+
orderCode(): number;
|
|
419
|
+
orderName(): string;
|
|
420
|
+
order(): BondOrder;
|
|
421
|
+
stereoAtoms(): number[] | null;
|
|
422
|
+
stereoCode(): number;
|
|
423
|
+
stereoName(): string;
|
|
424
|
+
stereo(): BondStereo;
|
|
425
|
+
}
|
|
426
|
+
|
|
427
|
+
export enum BondDirection {
|
|
428
|
+
None = 0,
|
|
429
|
+
BeginWedge = 1,
|
|
430
|
+
BeginDash = 2,
|
|
431
|
+
EndDownRight = 3,
|
|
432
|
+
EndUpRight = 4,
|
|
433
|
+
EitherDouble = 5,
|
|
434
|
+
Unknown = 6,
|
|
435
|
+
}
|
|
436
|
+
|
|
124
437
|
export enum BondOrder {
|
|
125
438
|
Unspecified = 0,
|
|
126
439
|
Single = 1,
|
|
@@ -146,6 +459,23 @@ export enum BondOrder {
|
|
|
146
459
|
Zero = 21,
|
|
147
460
|
}
|
|
148
461
|
|
|
462
|
+
export class BondSpec {
|
|
463
|
+
free(): void;
|
|
464
|
+
[Symbol.dispose](): void;
|
|
465
|
+
constructor(begin: number, end: number, order: BondOrder | string);
|
|
466
|
+
}
|
|
467
|
+
|
|
468
|
+
export enum BondStereo {
|
|
469
|
+
None = 0,
|
|
470
|
+
Any = 1,
|
|
471
|
+
Z = 2,
|
|
472
|
+
E = 3,
|
|
473
|
+
Cis = 4,
|
|
474
|
+
Trans = 5,
|
|
475
|
+
AtropCw = 6,
|
|
476
|
+
AtropCcw = 7,
|
|
477
|
+
}
|
|
478
|
+
|
|
149
479
|
export class ChemistryProblem {
|
|
150
480
|
private constructor();
|
|
151
481
|
free(): void;
|
|
@@ -171,11 +501,187 @@ export class ChemistryProblemReport {
|
|
|
171
501
|
readonly problems: ChemistryProblem[];
|
|
172
502
|
}
|
|
173
503
|
|
|
504
|
+
export enum ChiralTag {
|
|
505
|
+
Unspecified = 0,
|
|
506
|
+
TetrahedralCw = 1,
|
|
507
|
+
TetrahedralCcw = 2,
|
|
508
|
+
Other = 3,
|
|
509
|
+
Tetrahedral = 4,
|
|
510
|
+
Allene = 5,
|
|
511
|
+
SquarePlanar = 6,
|
|
512
|
+
TrigonalBipyramidal = 7,
|
|
513
|
+
Octahedral = 8,
|
|
514
|
+
}
|
|
515
|
+
|
|
516
|
+
export enum CipDescriptor {
|
|
517
|
+
R = 0,
|
|
518
|
+
S = 1,
|
|
519
|
+
LowerR = 2,
|
|
520
|
+
LowerS = 3,
|
|
521
|
+
E = 4,
|
|
522
|
+
Z = 5,
|
|
523
|
+
LowerE = 6,
|
|
524
|
+
LowerZ = 7,
|
|
525
|
+
M = 8,
|
|
526
|
+
P = 9,
|
|
527
|
+
LowerM = 10,
|
|
528
|
+
LowerP = 11,
|
|
529
|
+
}
|
|
530
|
+
|
|
531
|
+
export class CipDescriptorError {
|
|
532
|
+
private constructor();
|
|
533
|
+
free(): void;
|
|
534
|
+
[Symbol.dispose](): void;
|
|
535
|
+
readonly cause: Error | null;
|
|
536
|
+
readonly kind: string;
|
|
537
|
+
readonly message: string;
|
|
538
|
+
readonly value: string | null;
|
|
539
|
+
}
|
|
540
|
+
|
|
541
|
+
export class CipLabelOptions {
|
|
542
|
+
free(): void;
|
|
543
|
+
[Symbol.dispose](): void;
|
|
544
|
+
constructor(atoms?: number[] | null, bonds?: number[] | null, max_recursive_iterations?: number);
|
|
545
|
+
atoms: number[] | null;
|
|
546
|
+
bonds: number[] | null;
|
|
547
|
+
maxRecursiveIterations: number;
|
|
548
|
+
}
|
|
549
|
+
|
|
550
|
+
export class CipLabelerError {
|
|
551
|
+
private constructor();
|
|
552
|
+
free(): void;
|
|
553
|
+
[Symbol.dispose](): void;
|
|
554
|
+
readonly cause: Error | null;
|
|
555
|
+
readonly domain: string;
|
|
556
|
+
readonly kind: string;
|
|
557
|
+
readonly message: string;
|
|
558
|
+
}
|
|
559
|
+
|
|
560
|
+
export class Conformer2D {
|
|
561
|
+
private constructor();
|
|
562
|
+
free(): void;
|
|
563
|
+
[Symbol.dispose](): void;
|
|
564
|
+
coordinates(): [number, number][];
|
|
565
|
+
id(): number;
|
|
566
|
+
props(): Map<string, string>;
|
|
567
|
+
}
|
|
568
|
+
|
|
569
|
+
export class Conformer3D {
|
|
570
|
+
private constructor();
|
|
571
|
+
free(): void;
|
|
572
|
+
[Symbol.dispose](): void;
|
|
573
|
+
coordinates(): [number, number, number][];
|
|
574
|
+
id(): number;
|
|
575
|
+
is3d(): boolean;
|
|
576
|
+
props(): Map<string, string>;
|
|
577
|
+
}
|
|
578
|
+
|
|
579
|
+
export class Coordinate2DInputParams {
|
|
580
|
+
free(): void;
|
|
581
|
+
[Symbol.dispose](): void;
|
|
582
|
+
constructor(z_policy?: CoordinateZPolicy | string);
|
|
583
|
+
get zPolicy(): CoordinateZPolicy;
|
|
584
|
+
set zPolicy(value: CoordinateZPolicy | string);
|
|
585
|
+
}
|
|
586
|
+
|
|
587
|
+
export class Coordinate3DInputParams {
|
|
588
|
+
free(): void;
|
|
589
|
+
[Symbol.dispose](): void;
|
|
590
|
+
constructor(is_3d?: boolean);
|
|
591
|
+
is3d: boolean;
|
|
592
|
+
}
|
|
593
|
+
|
|
594
|
+
export class Coordinate3DReadError {
|
|
595
|
+
private constructor();
|
|
596
|
+
free(): void;
|
|
597
|
+
[Symbol.dispose](): void;
|
|
598
|
+
readonly conformerId: number;
|
|
599
|
+
readonly count: number;
|
|
600
|
+
readonly domain: string;
|
|
601
|
+
readonly kind: string;
|
|
602
|
+
readonly message: string;
|
|
603
|
+
}
|
|
604
|
+
|
|
605
|
+
export class CoordinateBlock {
|
|
606
|
+
private constructor();
|
|
607
|
+
free(): void;
|
|
608
|
+
[Symbol.dispose](): void;
|
|
609
|
+
readonly conformers2d: Conformer2D[];
|
|
610
|
+
readonly conformers3d: Conformer3D[];
|
|
611
|
+
readonly sourceConformerOrder: CoordinateDimension[] | null;
|
|
612
|
+
readonly sourceCoordinateDim: CoordinateDimension | null;
|
|
613
|
+
}
|
|
614
|
+
|
|
174
615
|
export enum CoordinateDimension {
|
|
175
616
|
TwoD = 0,
|
|
176
617
|
ThreeD = 1,
|
|
177
618
|
}
|
|
178
619
|
|
|
620
|
+
export class CoordinateInputError {
|
|
621
|
+
private constructor();
|
|
622
|
+
free(): void;
|
|
623
|
+
[Symbol.dispose](): void;
|
|
624
|
+
readonly cause: Error | null;
|
|
625
|
+
readonly domain: string;
|
|
626
|
+
readonly kind: string;
|
|
627
|
+
readonly message: string;
|
|
628
|
+
}
|
|
629
|
+
|
|
630
|
+
export class CoordinateZPolicy {
|
|
631
|
+
private constructor();
|
|
632
|
+
free(): void;
|
|
633
|
+
[Symbol.dispose](): void;
|
|
634
|
+
static fromName(value: string): CoordinateZPolicy;
|
|
635
|
+
static readonly Error: CoordinateZPolicy;
|
|
636
|
+
static readonly Ignore: CoordinateZPolicy;
|
|
637
|
+
static readonly RequireZero: CoordinateZPolicy;
|
|
638
|
+
}
|
|
639
|
+
|
|
640
|
+
export class CxCoordinateSelection {
|
|
641
|
+
private constructor();
|
|
642
|
+
free(): void;
|
|
643
|
+
[Symbol.dispose](): void;
|
|
644
|
+
static auto(): CxCoordinateSelection;
|
|
645
|
+
static threeD(id: number): CxCoordinateSelection;
|
|
646
|
+
static twoD(id: number): CxCoordinateSelection;
|
|
647
|
+
}
|
|
648
|
+
|
|
649
|
+
export class CxSmilesFields {
|
|
650
|
+
private constructor();
|
|
651
|
+
free(): void;
|
|
652
|
+
[Symbol.dispose](): void;
|
|
653
|
+
bits(): number;
|
|
654
|
+
contains(other: CxSmilesFields): boolean;
|
|
655
|
+
or(other: CxSmilesFields): CxSmilesFields;
|
|
656
|
+
static readonly ALL_BUT_COORDS: CxSmilesFields;
|
|
657
|
+
static readonly ALL: CxSmilesFields;
|
|
658
|
+
static readonly ATOM_LABELS: CxSmilesFields;
|
|
659
|
+
static readonly ATOM_PROPS: CxSmilesFields;
|
|
660
|
+
static readonly BOND_ATROPISOMER: CxSmilesFields;
|
|
661
|
+
static readonly BOND_CFG: CxSmilesFields;
|
|
662
|
+
static readonly COORDINATE_BONDS: CxSmilesFields;
|
|
663
|
+
static readonly COORDS: CxSmilesFields;
|
|
664
|
+
static readonly ENHANCED_STEREO: CxSmilesFields;
|
|
665
|
+
static readonly HYDROGEN_BONDS: CxSmilesFields;
|
|
666
|
+
static readonly LINKNODES: CxSmilesFields;
|
|
667
|
+
static readonly MOLFILE_VALUES: CxSmilesFields;
|
|
668
|
+
static readonly NONE: CxSmilesFields;
|
|
669
|
+
static readonly POLYMER: CxSmilesFields;
|
|
670
|
+
static readonly RADICALS: CxSmilesFields;
|
|
671
|
+
static readonly SGROUPS: CxSmilesFields;
|
|
672
|
+
static readonly ZERO_BONDS: CxSmilesFields;
|
|
673
|
+
}
|
|
674
|
+
|
|
675
|
+
export class CxSmilesWriteParams {
|
|
676
|
+
free(): void;
|
|
677
|
+
[Symbol.dispose](): void;
|
|
678
|
+
constructor(smiles?: SmilesWriteParams | SmilesWriteParamsOptions, fields?: CxSmilesFields, coordinate_selection?: CxCoordinateSelection);
|
|
679
|
+
coordinateSelection: CxCoordinateSelection;
|
|
680
|
+
fields: CxSmilesFields;
|
|
681
|
+
get smiles(): SmilesWriteParams;
|
|
682
|
+
set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
|
|
683
|
+
}
|
|
684
|
+
|
|
179
685
|
export class DenseMatrix {
|
|
180
686
|
private constructor();
|
|
181
687
|
free(): void;
|
|
@@ -189,16 +695,16 @@ export class DistanceMatrix3dParams {
|
|
|
189
695
|
free(): void;
|
|
190
696
|
[Symbol.dispose](): void;
|
|
191
697
|
constructor(conformer_id?: number | null, use_atom_weights?: boolean);
|
|
192
|
-
|
|
193
|
-
|
|
698
|
+
conformerId: number | null;
|
|
699
|
+
useAtomWeights: boolean;
|
|
194
700
|
}
|
|
195
701
|
|
|
196
702
|
export class DistanceMatrixParams {
|
|
197
703
|
free(): void;
|
|
198
704
|
[Symbol.dispose](): void;
|
|
199
705
|
constructor(use_bond_order?: boolean, use_atom_weights?: boolean);
|
|
200
|
-
|
|
201
|
-
|
|
706
|
+
useAtomWeights: boolean;
|
|
707
|
+
useBondOrder: boolean;
|
|
202
708
|
}
|
|
203
709
|
|
|
204
710
|
export class Element {
|
|
@@ -225,6 +731,67 @@ export class ElementInfo {
|
|
|
225
731
|
valences(): Int32Array;
|
|
226
732
|
}
|
|
227
733
|
|
|
734
|
+
export class FeatureSpec {
|
|
735
|
+
private constructor();
|
|
736
|
+
free(): void;
|
|
737
|
+
[Symbol.dispose](): void;
|
|
738
|
+
readonly category: string;
|
|
739
|
+
readonly docs: string;
|
|
740
|
+
readonly name: string;
|
|
741
|
+
}
|
|
742
|
+
|
|
743
|
+
export class FeatureSpecIter {
|
|
744
|
+
private constructor();
|
|
745
|
+
free(): void;
|
|
746
|
+
[Symbol.dispose](): void;
|
|
747
|
+
next(): FeatureSpec | null;
|
|
748
|
+
}
|
|
749
|
+
|
|
750
|
+
export class FragmentCxSmilesWriteParams {
|
|
751
|
+
free(): void;
|
|
752
|
+
[Symbol.dispose](): void;
|
|
753
|
+
constructor(atoms?: number[], cx?: CxSmilesWriteParams | CxSmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
|
|
754
|
+
atomSymbols: string[] | null;
|
|
755
|
+
atoms: number[];
|
|
756
|
+
bondSymbols: string[] | null;
|
|
757
|
+
bonds: number[] | null;
|
|
758
|
+
get cx(): CxSmilesWriteParams;
|
|
759
|
+
set cx(value: CxSmilesWriteParams | CxSmilesWriteParamsOptions);
|
|
760
|
+
}
|
|
761
|
+
|
|
762
|
+
export class FragmentSmilesWriteParams {
|
|
763
|
+
free(): void;
|
|
764
|
+
[Symbol.dispose](): void;
|
|
765
|
+
constructor(atoms?: number[], smiles?: SmilesWriteParams | SmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
|
|
766
|
+
atomSymbols: string[] | null;
|
|
767
|
+
atoms: number[];
|
|
768
|
+
bondSymbols: string[] | null;
|
|
769
|
+
bonds: number[] | null;
|
|
770
|
+
get smiles(): SmilesWriteParams;
|
|
771
|
+
set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
|
|
772
|
+
}
|
|
773
|
+
|
|
774
|
+
export class FunctionStatus {
|
|
775
|
+
private constructor();
|
|
776
|
+
free(): void;
|
|
777
|
+
[Symbol.dispose](): void;
|
|
778
|
+
readonly explanation: string | null;
|
|
779
|
+
readonly kind: string;
|
|
780
|
+
readonly reference: string | null;
|
|
781
|
+
}
|
|
782
|
+
|
|
783
|
+
export enum Hybridization {
|
|
784
|
+
Unspecified = 0,
|
|
785
|
+
S = 1,
|
|
786
|
+
Sp = 2,
|
|
787
|
+
Sp2 = 3,
|
|
788
|
+
Sp3 = 4,
|
|
789
|
+
Sp2d = 5,
|
|
790
|
+
Sp3d = 6,
|
|
791
|
+
Sp3d2 = 7,
|
|
792
|
+
Other = 8,
|
|
793
|
+
}
|
|
794
|
+
|
|
228
795
|
export class HydrogenError {
|
|
229
796
|
private constructor();
|
|
230
797
|
free(): void;
|
|
@@ -263,9 +830,17 @@ export class KekulizeParams {
|
|
|
263
830
|
free(): void;
|
|
264
831
|
[Symbol.dispose](): void;
|
|
265
832
|
constructor(mark_atoms_bonds?: boolean, canonical?: boolean, max_backtracks?: number);
|
|
266
|
-
|
|
267
|
-
|
|
268
|
-
|
|
833
|
+
canonical: boolean;
|
|
834
|
+
markAtomsBonds: boolean;
|
|
835
|
+
maxBacktracks: number;
|
|
836
|
+
}
|
|
837
|
+
|
|
838
|
+
export class LigandRef {
|
|
839
|
+
free(): void;
|
|
840
|
+
[Symbol.dispose](): void;
|
|
841
|
+
constructor(atom?: number | null);
|
|
842
|
+
readonly atom: number | null;
|
|
843
|
+
readonly isImplicitHydrogen: boolean;
|
|
269
844
|
}
|
|
270
845
|
|
|
271
846
|
export class MatrixError {
|
|
@@ -316,10 +891,10 @@ export class Mol2ReadParams {
|
|
|
316
891
|
free(): void;
|
|
317
892
|
[Symbol.dispose](): void;
|
|
318
893
|
constructor(sanitize?: boolean, remove_hs?: boolean, variant?: Mol2Type, cleanup_substructures?: boolean);
|
|
319
|
-
|
|
320
|
-
|
|
321
|
-
|
|
322
|
-
|
|
894
|
+
cleanupSubstructures: boolean;
|
|
895
|
+
removeHs: boolean;
|
|
896
|
+
sanitize: boolean;
|
|
897
|
+
variant: Mol2Type;
|
|
323
898
|
}
|
|
324
899
|
|
|
325
900
|
export enum Mol2Type {
|
|
@@ -330,13 +905,13 @@ export class MolBlockWriteParams {
|
|
|
330
905
|
free(): void;
|
|
331
906
|
[Symbol.dispose](): void;
|
|
332
907
|
constructor(format?: SdfFormat, force_2d?: boolean, include_stereo?: boolean, kekulize?: boolean, precision?: number, coordinate_selection?: MolCoordinateSelection, include_coordinates?: boolean);
|
|
333
|
-
|
|
334
|
-
|
|
335
|
-
|
|
336
|
-
|
|
337
|
-
|
|
338
|
-
|
|
339
|
-
|
|
908
|
+
coordinateSelection: MolCoordinateSelection;
|
|
909
|
+
force2d: boolean;
|
|
910
|
+
format: SdfFormat;
|
|
911
|
+
includeCoordinates: boolean;
|
|
912
|
+
includeStereo: boolean;
|
|
913
|
+
kekulize: boolean;
|
|
914
|
+
precision: number;
|
|
340
915
|
}
|
|
341
916
|
|
|
342
917
|
export class MolCoordinateSelection {
|
|
@@ -393,57 +968,71 @@ export class Molecule {
|
|
|
393
968
|
private constructor();
|
|
394
969
|
free(): void;
|
|
395
970
|
[Symbol.dispose](): void;
|
|
396
|
-
|
|
397
|
-
|
|
398
|
-
|
|
399
|
-
|
|
400
|
-
|
|
401
|
-
|
|
402
|
-
|
|
403
|
-
|
|
404
|
-
|
|
405
|
-
|
|
971
|
+
add3dConformerWithParams_(coordinates: number[][], params: Coordinate3DInputParams): number;
|
|
972
|
+
add3dConformer_(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
|
|
973
|
+
addHydrogensWithParams_(params: AddHsParams): void;
|
|
974
|
+
addHydrogens_(params?: AddHsParams | AddHsParamsOptions): void;
|
|
975
|
+
assignAromaticityWithParams_(params: AromaticityParams): void;
|
|
976
|
+
assignAromaticity_(params?: AromaticityParams | AromaticityParamsOptions): void;
|
|
977
|
+
assignChiralTagsFromStructureWithParams_(params: StructureTagParams): void;
|
|
978
|
+
assignChiralTagsFromStructure_(params?: StructureTagParams | StructureTagParamsOptions): void;
|
|
979
|
+
assignCipLabelsWithOptions_(options: CipLabelOptions): void;
|
|
980
|
+
assignCipLabels_(options?: CipLabelOptions | CipLabelOptionsOptions): void;
|
|
981
|
+
assignRadicals_(): void;
|
|
982
|
+
assignRingFamiliesWithParams_(params: RingSearchParams): void;
|
|
983
|
+
assignRingFamilies_(params?: RingSearchParams | RingSearchParamsOptions): void;
|
|
984
|
+
assignRings_(): void;
|
|
985
|
+
assignValenceWithParams_(params: ValenceParams): void;
|
|
986
|
+
assignValence_(params?: ValenceParams | ValenceParamsOptions): void;
|
|
987
|
+
atomMetadata(recalculate?: boolean): AtomMetadata[];
|
|
406
988
|
atomPropertyString(id: number, key: string): string | null;
|
|
407
989
|
/**
|
|
408
990
|
* Read typed user metadata; a missing key returns null.
|
|
409
991
|
*/
|
|
410
992
|
atomProperty(atom: number, key: string): boolean | number | string | number[] | string[] | null;
|
|
993
|
+
atom(index: number): Atom | null;
|
|
411
994
|
/**
|
|
412
995
|
* Returns atomic numbers in molecule atom order.
|
|
413
996
|
*/
|
|
414
997
|
atomicNumbers(): Uint8Array;
|
|
998
|
+
atoms(): Atom[];
|
|
415
999
|
bondPropertyString(id: number, key: string): string | null;
|
|
1000
|
+
bond(index: number): Bond | null;
|
|
1001
|
+
bonds(): Bond[];
|
|
1002
|
+
cipComputed(): boolean;
|
|
1003
|
+
clear3dConformers_(): void;
|
|
1004
|
+
conformers3d(): Conformer3D[];
|
|
416
1005
|
/**
|
|
417
1006
|
* Returns the first 2D conformer as a flattened `[x0, y0, ...]` array.
|
|
418
1007
|
*/
|
|
419
1008
|
coordinates2d(): Float64Array;
|
|
420
|
-
|
|
421
|
-
* Returns a 3D conformer as a flattened `[x0, y0, z0, ...]` array.
|
|
422
|
-
*/
|
|
423
|
-
coordinates3d(conformer_id: number): Float64Array;
|
|
1009
|
+
coordinates3d(conformer_id?: number): Float64Array;
|
|
424
1010
|
detectChemistryProblemsWithParams(params: SanitizeParams): ChemistryProblemReport;
|
|
425
|
-
detectChemistryProblems(): ChemistryProblemReport;
|
|
1011
|
+
detectChemistryProblems(params?: SanitizeParams | SanitizeParamsOptions): ChemistryProblemReport;
|
|
426
1012
|
distanceMatrix3dWithParams(params: DistanceMatrix3dParams): DenseMatrix;
|
|
427
|
-
distanceMatrix3d(): DenseMatrix;
|
|
1013
|
+
distanceMatrix3d(params?: DistanceMatrix3dParams | DistanceMatrix3dParamsOptions): DenseMatrix;
|
|
428
1014
|
distanceMatrixWithParams(params: DistanceMatrixParams): DenseMatrix;
|
|
429
|
-
distanceMatrix(): DenseMatrix;
|
|
1015
|
+
distanceMatrix(params?: DistanceMatrixParams | DistanceMatrixParamsOptions): DenseMatrix;
|
|
430
1016
|
findChiralCenters(include_unassigned?: boolean): Array<[number, string]>;
|
|
431
1017
|
/**
|
|
432
1018
|
* Sanitized components in source order, including conformers; self is unchanged.
|
|
433
1019
|
*/
|
|
434
1020
|
fragments(): Molecule[];
|
|
435
1021
|
static fromMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
|
|
436
|
-
static fromMol2(text: string): Molecule;
|
|
1022
|
+
static fromMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
|
|
437
1023
|
static fromMolWithParams(text: string, params: SdfReadParams): Molecule;
|
|
438
|
-
static fromMol(text: string): Molecule;
|
|
1024
|
+
static fromMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
1025
|
+
static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): Molecule;
|
|
439
1026
|
static fromSdfWithParams(text: string, params: SdfReadParams): Molecule;
|
|
440
|
-
static fromSdf(text: string): Molecule;
|
|
1027
|
+
static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
441
1028
|
static fromSmilesWithParams(smiles: string, params: SmilesParseParams): Molecule;
|
|
442
1029
|
static fromSmilesWithSanitize(smiles: string, sanitize: boolean): Molecule;
|
|
443
|
-
static fromSmiles(smiles: string): Molecule;
|
|
1030
|
+
static fromSmiles(smiles: string, params?: SmilesParseParams | SmilesParseParamsOptions): Molecule;
|
|
444
1031
|
static fromXyzBlock(text: string): Molecule;
|
|
445
|
-
|
|
446
|
-
|
|
1032
|
+
has2dCoordinates(): boolean;
|
|
1033
|
+
hasValenceViolation(atom_id: number): boolean;
|
|
1034
|
+
kekulizeBondsWithParams_(params: KekulizeParams): void;
|
|
1035
|
+
kekulizeBonds_(params?: KekulizeParams | KekulizeParamsOptions): void;
|
|
447
1036
|
/**
|
|
448
1037
|
* Most atoms, last on ties. Empty input throws OperationError.
|
|
449
1038
|
*/
|
|
@@ -468,6 +1057,10 @@ export class Molecule {
|
|
|
468
1057
|
* Returns the number of 3D conformers.
|
|
469
1058
|
*/
|
|
470
1059
|
numConformers3d(): number;
|
|
1060
|
+
perceiveStereochemistry(): void;
|
|
1061
|
+
potentialStereoWithParams(params: PotentialStereoParams): PotentialStereoResult;
|
|
1062
|
+
potentialStereo(params?: PotentialStereoParams | PotentialStereoParamsOptions): PotentialStereoResult;
|
|
1063
|
+
properties(): MoleculeProperties;
|
|
471
1064
|
/**
|
|
472
1065
|
* Returns user/computed property names in stable source insertion order.
|
|
473
1066
|
*/
|
|
@@ -477,19 +1070,20 @@ export class Molecule {
|
|
|
477
1070
|
* Wrong value kinds and invalid UTF-8 propagate as binding errors.
|
|
478
1071
|
*/
|
|
479
1072
|
propertyOrEmpty(key: string): string;
|
|
1073
|
+
property(key: string): PropertyValue | null;
|
|
480
1074
|
static readMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
|
|
481
|
-
static readMol2(text: string): Molecule;
|
|
1075
|
+
static readMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
|
|
482
1076
|
static readMolWithParams(text: string, params: SdfReadParams): Molecule;
|
|
483
|
-
static readMol(text: string): Molecule;
|
|
1077
|
+
static readMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
484
1078
|
static readSdfWithParams(text: string, params: SdfReadParams): Molecule;
|
|
485
|
-
static readSdf(text: string): Molecule;
|
|
1079
|
+
static readSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
486
1080
|
static readXyz(text: string): Molecule;
|
|
487
|
-
|
|
488
|
-
|
|
489
|
-
sanitizeWithParams(params: SanitizeParams): Molecule;
|
|
1081
|
+
removeHydrogensWithParams_(params: RemoveHsParams): void;
|
|
1082
|
+
removeHydrogens_(params?: RemoveHsParams | RemoveHsParamsOptions): void;
|
|
490
1083
|
sanitizeWithParams_(params: SanitizeParams): void;
|
|
491
|
-
|
|
492
|
-
sanitize_(): void;
|
|
1084
|
+
sanitizeWithParams(params: SanitizeParams): Molecule;
|
|
1085
|
+
sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
|
|
1086
|
+
sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
|
|
493
1087
|
/**
|
|
494
1088
|
* Returns SDF data-field names in their source order, including duplicates.
|
|
495
1089
|
*/
|
|
@@ -498,41 +1092,76 @@ export class Molecule {
|
|
|
498
1092
|
* Returns the first SDF data-field value with `name`, or an empty string.
|
|
499
1093
|
*/
|
|
500
1094
|
sdfDataFieldOrEmpty(name: string): string;
|
|
1095
|
+
set2dCoordinatesWithParams_(coordinates: number[][], params: Coordinate2DInputParams): void;
|
|
1096
|
+
set2dCoordinates_(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): void;
|
|
1097
|
+
set3dCoordinatesWithParams_(coordinates: number[][], params: Replace3DCoordinatesParams): void;
|
|
1098
|
+
set3dCoordinates_(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): void;
|
|
1099
|
+
setAtomPositionWithParams_(atom: number, position: [number, number, number], params: AtomPositionParams): void;
|
|
1100
|
+
setAtomPosition_(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): void;
|
|
501
1101
|
/**
|
|
502
1102
|
* Set metadata in place; COW keeps other molecule copies unchanged.
|
|
503
1103
|
*/
|
|
504
|
-
|
|
1104
|
+
setAtomProperty_(atom: number, key: string, value: boolean | number | string | number[] | string[]): void;
|
|
1105
|
+
setOnly3dConformerWithParams_(coordinates: number[][], params: Coordinate3DInputParams): number;
|
|
1106
|
+
setOnly3dConformer_(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
|
|
1107
|
+
tetrahedralStereo(): TetrahedralStereo[];
|
|
1108
|
+
toBuilder(): MoleculeBuilder;
|
|
1109
|
+
toCxSmilesWithParams(params: CxSmilesWriteParams): string;
|
|
1110
|
+
toCxSmiles(params?: CxSmilesWriteParams | CxSmilesWriteParamsOptions): string;
|
|
1111
|
+
toFragmentCxSmilesWithParams(params: FragmentCxSmilesWriteParams): string;
|
|
1112
|
+
toFragmentCxSmiles(atoms: number[], params?: FragmentCxSmilesWriteParams | FragmentCxSmilesWriteParamsOptions): string;
|
|
1113
|
+
toFragmentSmilesWithParams(params: FragmentSmilesWriteParams): string;
|
|
1114
|
+
toFragmentSmiles(atoms: number[], params?: FragmentSmilesWriteParams | FragmentSmilesWriteParamsOptions): string;
|
|
505
1115
|
toMolWithParams(params: MolBlockWriteParams): string;
|
|
506
|
-
toMol(): string;
|
|
1116
|
+
toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1117
|
+
toRandomSmilesWithParams(count: number, seed: number, params: RandomSmilesWriteParams): string[];
|
|
1118
|
+
toRandomSmiles(count: number, seed: number, params?: RandomSmilesWriteParams | RandomSmilesWriteParamsOptions): string[];
|
|
507
1119
|
toSdf2dWithParams(params: MolBlockWriteParams): string;
|
|
508
|
-
toSdf2d(): string;
|
|
1120
|
+
toSdf2d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
509
1121
|
toSdf3dWithParams(params: MolBlockWriteParams): string;
|
|
510
|
-
toSdf3d(): string;
|
|
1122
|
+
toSdf3d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
511
1123
|
toSdfWithParams(params: MolBlockWriteParams): string;
|
|
512
|
-
toSdf(): string;
|
|
513
|
-
|
|
1124
|
+
toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1125
|
+
toSmilesWithParams(params: SmilesWriteParams): string;
|
|
1126
|
+
toSmiles(params?: SmilesWriteParams | SmilesWriteParamsOptions): string;
|
|
514
1127
|
toXyzWithParams(params: XyzWriteParams): string;
|
|
515
|
-
toXyz(): string;
|
|
1128
|
+
toXyz(params?: XyzWriteParams | XyzWriteParamsOptions): string;
|
|
1129
|
+
topology(): TopologyBlock;
|
|
1130
|
+
with2dCoordinateBlockWithParams(coordinates: number[][], params: Coordinate2DInputParams): Molecule;
|
|
1131
|
+
with2dCoordinateBlock(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): Molecule;
|
|
1132
|
+
with3dCoordinatesWithParams(coordinates: number[][], params: Replace3DCoordinatesParams): Molecule;
|
|
1133
|
+
with3dCoordinates(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): Molecule;
|
|
1134
|
+
withAdded3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
|
|
1135
|
+
withAdded3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
|
|
516
1136
|
withAssignedAromaticityWithParams(params: AromaticityParams): Molecule;
|
|
517
|
-
withAssignedAromaticity(): Molecule;
|
|
1137
|
+
withAssignedAromaticity(params?: AromaticityParams | AromaticityParamsOptions): Molecule;
|
|
518
1138
|
withAssignedRadicals(): Molecule;
|
|
519
1139
|
withAssignedRingFamiliesWithParams(params: RingSearchParams): Molecule;
|
|
520
|
-
withAssignedRingFamilies(): Molecule;
|
|
1140
|
+
withAssignedRingFamilies(params?: RingSearchParams | RingSearchParamsOptions): Molecule;
|
|
521
1141
|
withAssignedRings(): Molecule;
|
|
522
1142
|
withAssignedValenceWithParams(params: ValenceParams): Molecule;
|
|
523
|
-
withAssignedValence(): Molecule;
|
|
1143
|
+
withAssignedValence(params?: ValenceParams | ValenceParamsOptions): Molecule;
|
|
1144
|
+
withAtomPositionWithParams(atom: number, position: [number, number, number], params: AtomPositionParams): Molecule;
|
|
1145
|
+
withAtomPosition(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): Molecule;
|
|
524
1146
|
/**
|
|
525
1147
|
* Return a new molecule; the receiver and its shared copies are unchanged.
|
|
526
1148
|
*/
|
|
527
1149
|
withAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): Molecule;
|
|
1150
|
+
withChiralTagsFromStructureWithParams(params: StructureTagParams): Molecule;
|
|
1151
|
+
withChiralTagsFromStructure(params?: StructureTagParams | StructureTagParamsOptions): Molecule;
|
|
1152
|
+
withCipLabelsWithOptions(options: CipLabelOptions): Molecule;
|
|
1153
|
+
withCipLabels(options?: CipLabelOptions | CipLabelOptionsOptions): Molecule;
|
|
1154
|
+
withCleared3dConformers(): Molecule;
|
|
528
1155
|
withHydrogensWithParams(params: AddHsParams): Molecule;
|
|
529
|
-
withHydrogens(): Molecule;
|
|
1156
|
+
withHydrogens(params?: AddHsParams | AddHsParamsOptions): Molecule;
|
|
530
1157
|
withKekulizedBondsWithParams(params: KekulizeParams): Molecule;
|
|
531
|
-
withKekulizedBonds(): Molecule;
|
|
1158
|
+
withKekulizedBonds(params?: KekulizeParams | KekulizeParamsOptions): Molecule;
|
|
532
1159
|
/**
|
|
533
1160
|
* Returns a molecule with its name replaced.
|
|
534
1161
|
*/
|
|
535
1162
|
withName(name: string): Molecule;
|
|
1163
|
+
withOnly3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
|
|
1164
|
+
withOnly3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
|
|
536
1165
|
/**
|
|
537
1166
|
* Returns a molecule with a string property replaced or inserted.
|
|
538
1167
|
*/
|
|
@@ -542,15 +1171,15 @@ export class Molecule {
|
|
|
542
1171
|
*/
|
|
543
1172
|
withSdfDataField(key: string, value: string): Molecule;
|
|
544
1173
|
withoutHydrogensWithParams(params: RemoveHsParams): Molecule;
|
|
545
|
-
withoutHydrogens(): Molecule;
|
|
1174
|
+
withoutHydrogens(params?: RemoveHsParams | RemoveHsParamsOptions): Molecule;
|
|
546
1175
|
writeMolWithParams(path: string, params: MolBlockWriteParams): void;
|
|
547
|
-
writeMol(path: string): void;
|
|
1176
|
+
writeMol(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
|
|
548
1177
|
writeSdfFilesWithParams(directory: string, file_name: string | null, params: MolBlockWriteParams): string;
|
|
549
|
-
writeSdfFiles(directory: string, file_name: string | null): string;
|
|
1178
|
+
writeSdfFiles(directory: string, file_name: string | null, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
550
1179
|
writeSdfWithParams(path: string, params: MolBlockWriteParams): void;
|
|
551
|
-
writeSdf(path: string): void;
|
|
1180
|
+
writeSdf(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
|
|
552
1181
|
writeXyzWithParams(path: string, params: XyzWriteParams): void;
|
|
553
|
-
writeXyz(path: string): void;
|
|
1182
|
+
writeXyz(path: string, params?: XyzWriteParams | XyzWriteParamsOptions): void;
|
|
554
1183
|
}
|
|
555
1184
|
|
|
556
1185
|
export class MoleculeBatch {
|
|
@@ -562,9 +1191,9 @@ export class MoleculeBatch {
|
|
|
562
1191
|
static fromDatasetIndices(dataset: SdfDataset, indices: number[] | Uint32Array, error_mode: BatchErrorMode): MoleculeBatch;
|
|
563
1192
|
static fromRecords(records: BatchRecord[], mode: BatchErrorMode): MoleculeBatch;
|
|
564
1193
|
static fromSdfRecordsWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null): MoleculeBatch;
|
|
565
|
-
static fromSdfRecords(text: string): MoleculeBatch;
|
|
1194
|
+
static fromSdfRecords(text: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
|
|
566
1195
|
static fromSmilesListWithParams(smiles: string[], parse: SmilesParseParams, params: BatchParams): MoleculeBatch;
|
|
567
|
-
static fromSmilesList(smiles: string[]): MoleculeBatch;
|
|
1196
|
+
static fromSmilesList(smiles: string[], parse?: SmilesParseParams | SmilesParseParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
568
1197
|
get(index: number): BatchRecord | null;
|
|
569
1198
|
invalidCount(): number;
|
|
570
1199
|
invalidMask(): boolean[];
|
|
@@ -573,28 +1202,81 @@ export class MoleculeBatch {
|
|
|
573
1202
|
parallelJobs(): number | null;
|
|
574
1203
|
progressBar(): boolean | null;
|
|
575
1204
|
static readSdfWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null, progress_bar: boolean): MoleculeBatch;
|
|
576
|
-
static readSdf(path: string): MoleculeBatch;
|
|
1205
|
+
static readSdf(path: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
|
|
577
1206
|
records(): BatchRecord[];
|
|
578
1207
|
sanitizeWithParams(options: SanitizeParams, params: BatchParams): MoleculeBatch;
|
|
579
|
-
sanitize(): MoleculeBatch;
|
|
1208
|
+
sanitize(options?: SanitizeParams | SanitizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
580
1209
|
toList(): (Molecule | null)[];
|
|
581
1210
|
toSmilesListWithParams(options: SmilesWriteParams, params: BatchQueryParams): (string | null)[];
|
|
582
|
-
toSmilesList(): (string | null)[];
|
|
1211
|
+
toSmilesList(options?: SmilesWriteParams | SmilesWriteParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (string | null)[];
|
|
583
1212
|
validCount(): number;
|
|
584
1213
|
validMask(): boolean[];
|
|
585
1214
|
withHydrogensWithParams(options: AddHsParams, params: BatchParams): MoleculeBatch;
|
|
586
|
-
withHydrogens(): MoleculeBatch;
|
|
1215
|
+
withHydrogens(options?: AddHsParams | AddHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
587
1216
|
withKekulizedBondsWithParams(options: KekulizeParams, params: BatchParams): MoleculeBatch;
|
|
588
|
-
withKekulizedBonds(): MoleculeBatch;
|
|
1217
|
+
withKekulizedBonds(options?: KekulizeParams | KekulizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
589
1218
|
withParallelJobs(n_jobs: number | null): MoleculeBatch;
|
|
590
1219
|
withProgressBar(progress_bar: boolean | null): MoleculeBatch;
|
|
591
1220
|
withValidRecords(): MoleculeBatch;
|
|
592
1221
|
withoutHydrogensWithParams(options: RemoveHsParams, params: BatchParams): MoleculeBatch;
|
|
593
|
-
withoutHydrogens(): MoleculeBatch;
|
|
1222
|
+
withoutHydrogens(options?: RemoveHsParams | RemoveHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
594
1223
|
writeSdfFilesWithParams(directory: string, params: BatchExportParams, filenames: (string | null)[] | null, report_path: string | null): BatchExportReport;
|
|
595
|
-
writeSdfFiles(path: string): BatchExportReport;
|
|
1224
|
+
writeSdfFiles(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
|
|
596
1225
|
writeSdfWithParams(path: string, params: BatchExportParams, report_path: string | null): BatchExportReport;
|
|
597
|
-
writeSdf(path: string): BatchExportReport;
|
|
1226
|
+
writeSdf(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
|
|
1227
|
+
}
|
|
1228
|
+
|
|
1229
|
+
export class MoleculeBuilder {
|
|
1230
|
+
free(): void;
|
|
1231
|
+
[Symbol.dispose](): void;
|
|
1232
|
+
add2dConformer(coordinates: number[][]): number;
|
|
1233
|
+
add3dConformer(coordinates: number[][]): number;
|
|
1234
|
+
addAtom(atom: AtomSpec): number;
|
|
1235
|
+
addBond(bond: BondSpec): number;
|
|
1236
|
+
addStereoGroup(group: StereoGroup): number;
|
|
1237
|
+
addSubstanceGroup(group: SubstanceGroup): number;
|
|
1238
|
+
atoms(): Atom[];
|
|
1239
|
+
bondBetweenAtoms(begin: number, end: number): number | null;
|
|
1240
|
+
bonds(): Bond[];
|
|
1241
|
+
build(): Molecule;
|
|
1242
|
+
coordinates(): CoordinateBlock;
|
|
1243
|
+
degree(atom: number): number;
|
|
1244
|
+
static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): MoleculeBuilder;
|
|
1245
|
+
neighborBonds(atom: number): number[];
|
|
1246
|
+
constructor();
|
|
1247
|
+
properties(): MoleculeProperties;
|
|
1248
|
+
removeBondBetweenAtoms(begin: number, end: number): boolean;
|
|
1249
|
+
set2dCoordinates(coordinates: number[][]): void;
|
|
1250
|
+
setAtomFormalCharge(atom: number, charge: number): void;
|
|
1251
|
+
setBondOrder(bond: number, order: BondOrder | string): void;
|
|
1252
|
+
stereoGroups(): StereoGroup[];
|
|
1253
|
+
substanceGroups(): SubstanceGroup[];
|
|
1254
|
+
withName(name: string): MoleculeBuilder;
|
|
1255
|
+
withProperties(properties: MoleculeProperties): MoleculeBuilder;
|
|
1256
|
+
withProperty(key: string, value: string): MoleculeBuilder;
|
|
1257
|
+
withSdfDataField(key: string, value: string): MoleculeBuilder;
|
|
1258
|
+
}
|
|
1259
|
+
|
|
1260
|
+
export class MoleculeOpSpec {
|
|
1261
|
+
private constructor();
|
|
1262
|
+
free(): void;
|
|
1263
|
+
[Symbol.dispose](): void;
|
|
1264
|
+
readonly access: { read: number; write: number };
|
|
1265
|
+
readonly autoRemap: number;
|
|
1266
|
+
readonly cipState: string;
|
|
1267
|
+
readonly derivedEffects: { recompute: number; preserve: number; invalidate: number; operationDefined: number };
|
|
1268
|
+
readonly domain: string;
|
|
1269
|
+
readonly implFn: string;
|
|
1270
|
+
readonly ioRoundtrip: boolean;
|
|
1271
|
+
readonly kind: string;
|
|
1272
|
+
readonly mayMutate: number;
|
|
1273
|
+
readonly method: string;
|
|
1274
|
+
readonly output: string;
|
|
1275
|
+
readonly parity: ParityPolicy;
|
|
1276
|
+
readonly requiresMapping: string;
|
|
1277
|
+
readonly resultType: string;
|
|
1278
|
+
readonly semanticPreconditions: number;
|
|
1279
|
+
readonly status: FunctionStatus;
|
|
598
1280
|
}
|
|
599
1281
|
|
|
600
1282
|
export class MoleculeProperties {
|
|
@@ -610,6 +1292,115 @@ export class MoleculeProperties {
|
|
|
610
1292
|
sdfPropertyLists(): SdfPropertyList[];
|
|
611
1293
|
}
|
|
612
1294
|
|
|
1295
|
+
export class OperationError {
|
|
1296
|
+
private constructor();
|
|
1297
|
+
free(): void;
|
|
1298
|
+
[Symbol.dispose](): void;
|
|
1299
|
+
readonly cause: Error | null;
|
|
1300
|
+
readonly domain: string;
|
|
1301
|
+
readonly kind: string;
|
|
1302
|
+
readonly message: string;
|
|
1303
|
+
}
|
|
1304
|
+
|
|
1305
|
+
export class OperationInvariantEntry {
|
|
1306
|
+
private constructor();
|
|
1307
|
+
free(): void;
|
|
1308
|
+
[Symbol.dispose](): void;
|
|
1309
|
+
readonly operation: MoleculeOpSpec;
|
|
1310
|
+
readonly profile: string;
|
|
1311
|
+
}
|
|
1312
|
+
|
|
1313
|
+
export class ParityMatrixEntry {
|
|
1314
|
+
private constructor();
|
|
1315
|
+
free(): void;
|
|
1316
|
+
[Symbol.dispose](): void;
|
|
1317
|
+
readonly feature: FeatureSpec;
|
|
1318
|
+
readonly operation: MoleculeOpSpec;
|
|
1319
|
+
readonly profile: string;
|
|
1320
|
+
readonly rdkitVersion: string | null;
|
|
1321
|
+
}
|
|
1322
|
+
|
|
1323
|
+
export enum ParityPolicy {
|
|
1324
|
+
NotApplicable = 0,
|
|
1325
|
+
RequiredWhenSupported = 1,
|
|
1326
|
+
RequiredNow = 2,
|
|
1327
|
+
}
|
|
1328
|
+
|
|
1329
|
+
export class PotentialStereoCenter {
|
|
1330
|
+
private constructor();
|
|
1331
|
+
free(): void;
|
|
1332
|
+
[Symbol.dispose](): void;
|
|
1333
|
+
readonly index: number;
|
|
1334
|
+
readonly kind: string;
|
|
1335
|
+
}
|
|
1336
|
+
|
|
1337
|
+
export enum PotentialStereoDescriptor {
|
|
1338
|
+
None = 0,
|
|
1339
|
+
TetrahedralClockwise = 1,
|
|
1340
|
+
TetrahedralCounterclockwise = 2,
|
|
1341
|
+
BondCis = 3,
|
|
1342
|
+
BondTrans = 4,
|
|
1343
|
+
BondAtropCw = 5,
|
|
1344
|
+
BondAtropCcw = 6,
|
|
1345
|
+
}
|
|
1346
|
+
|
|
1347
|
+
export class PotentialStereoError {
|
|
1348
|
+
private constructor();
|
|
1349
|
+
free(): void;
|
|
1350
|
+
[Symbol.dispose](): void;
|
|
1351
|
+
readonly cause: Error | null;
|
|
1352
|
+
readonly domain: string;
|
|
1353
|
+
readonly kind: string;
|
|
1354
|
+
readonly message: string;
|
|
1355
|
+
}
|
|
1356
|
+
|
|
1357
|
+
export class PotentialStereoInfo {
|
|
1358
|
+
private constructor();
|
|
1359
|
+
free(): void;
|
|
1360
|
+
[Symbol.dispose](): void;
|
|
1361
|
+
readonly centeredOn: PotentialStereoCenter;
|
|
1362
|
+
readonly controllingAtoms: Array<number | null>;
|
|
1363
|
+
readonly descriptor: PotentialStereoDescriptor;
|
|
1364
|
+
readonly permutation: number;
|
|
1365
|
+
readonly specified: PotentialStereoSpecified;
|
|
1366
|
+
readonly stereoType: PotentialStereoType;
|
|
1367
|
+
}
|
|
1368
|
+
|
|
1369
|
+
export class PotentialStereoParams {
|
|
1370
|
+
free(): void;
|
|
1371
|
+
[Symbol.dispose](): void;
|
|
1372
|
+
constructor(clean?: boolean, flag_possible?: boolean, allow_nontetrahedral?: boolean);
|
|
1373
|
+
allowNontetrahedral: boolean;
|
|
1374
|
+
clean: boolean;
|
|
1375
|
+
flagPossible: boolean;
|
|
1376
|
+
}
|
|
1377
|
+
|
|
1378
|
+
export class PotentialStereoResult {
|
|
1379
|
+
private constructor();
|
|
1380
|
+
free(): void;
|
|
1381
|
+
[Symbol.dispose](): void;
|
|
1382
|
+
readonly atomRanks: number[];
|
|
1383
|
+
readonly cleanedMolecule: Molecule | null;
|
|
1384
|
+
readonly ringRelations: RingStereoRelation[];
|
|
1385
|
+
readonly stereo: PotentialStereoInfo[];
|
|
1386
|
+
}
|
|
1387
|
+
|
|
1388
|
+
export enum PotentialStereoSpecified {
|
|
1389
|
+
Unspecified = 0,
|
|
1390
|
+
Specified = 1,
|
|
1391
|
+
Unknown = 2,
|
|
1392
|
+
}
|
|
1393
|
+
|
|
1394
|
+
export enum PotentialStereoType {
|
|
1395
|
+
AtomTetrahedral = 0,
|
|
1396
|
+
AtomSquarePlanar = 1,
|
|
1397
|
+
AtomTrigonalBipyramidal = 2,
|
|
1398
|
+
AtomOctahedral = 3,
|
|
1399
|
+
BondDouble = 4,
|
|
1400
|
+
BondCumuleneEven = 5,
|
|
1401
|
+
BondAtropisomer = 6,
|
|
1402
|
+
}
|
|
1403
|
+
|
|
613
1404
|
export class PropertyStringError {
|
|
614
1405
|
private constructor();
|
|
615
1406
|
free(): void;
|
|
@@ -665,35 +1456,61 @@ export class QueryGraph {
|
|
|
665
1456
|
numBonds(): number;
|
|
666
1457
|
}
|
|
667
1458
|
|
|
1459
|
+
export class RandomSmilesWriteParams {
|
|
1460
|
+
free(): void;
|
|
1461
|
+
[Symbol.dispose](): void;
|
|
1462
|
+
constructor(isomeric_smiles?: boolean, kekule?: boolean, all_bonds_explicit?: boolean, all_hydrogens_explicit?: boolean);
|
|
1463
|
+
allBondsExplicit: boolean;
|
|
1464
|
+
allHydrogensExplicit: boolean;
|
|
1465
|
+
isomericSmiles: boolean;
|
|
1466
|
+
kekule: boolean;
|
|
1467
|
+
}
|
|
1468
|
+
|
|
668
1469
|
export class RemoveHsParams {
|
|
669
1470
|
free(): void;
|
|
670
1471
|
[Symbol.dispose](): void;
|
|
671
1472
|
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);
|
|
672
|
-
|
|
673
|
-
|
|
674
|
-
|
|
675
|
-
|
|
676
|
-
|
|
677
|
-
|
|
678
|
-
|
|
679
|
-
|
|
680
|
-
|
|
681
|
-
|
|
682
|
-
|
|
683
|
-
|
|
684
|
-
|
|
685
|
-
|
|
686
|
-
|
|
687
|
-
|
|
688
|
-
|
|
1473
|
+
removeAndTrackIsotopes: boolean;
|
|
1474
|
+
removeDefiningBondStereo: boolean;
|
|
1475
|
+
removeDegreeZero: boolean;
|
|
1476
|
+
removeDummyNeighbors: boolean;
|
|
1477
|
+
removeHigherDegrees: boolean;
|
|
1478
|
+
removeHydrides: boolean;
|
|
1479
|
+
removeInSgroups: boolean;
|
|
1480
|
+
removeIsotopes: boolean;
|
|
1481
|
+
removeMapped: boolean;
|
|
1482
|
+
removeNonimplicit: boolean;
|
|
1483
|
+
removeNontetrahedralNeighbors: boolean;
|
|
1484
|
+
removeOnlyHNeighbors: boolean;
|
|
1485
|
+
removeWithQuery: boolean;
|
|
1486
|
+
removeWithWedgedBond: boolean;
|
|
1487
|
+
sanitize: boolean;
|
|
1488
|
+
showWarnings: boolean;
|
|
1489
|
+
updateExplicitCount: boolean;
|
|
1490
|
+
}
|
|
1491
|
+
|
|
1492
|
+
export class Replace3DCoordinatesParams {
|
|
1493
|
+
free(): void;
|
|
1494
|
+
[Symbol.dispose](): void;
|
|
1495
|
+
constructor(conformer_id?: number);
|
|
1496
|
+
conformerId: number;
|
|
689
1497
|
}
|
|
690
1498
|
|
|
691
1499
|
export class RingSearchParams {
|
|
692
1500
|
free(): void;
|
|
693
1501
|
[Symbol.dispose](): void;
|
|
694
1502
|
constructor(include_dative_bonds?: boolean, include_hydrogen_bonds?: boolean);
|
|
695
|
-
|
|
696
|
-
|
|
1503
|
+
includeDativeBonds: boolean;
|
|
1504
|
+
includeHydrogenBonds: boolean;
|
|
1505
|
+
}
|
|
1506
|
+
|
|
1507
|
+
export class RingStereoRelation {
|
|
1508
|
+
private constructor();
|
|
1509
|
+
free(): void;
|
|
1510
|
+
[Symbol.dispose](): void;
|
|
1511
|
+
readonly atom: number;
|
|
1512
|
+
readonly other: number;
|
|
1513
|
+
readonly sameOrientation: boolean;
|
|
697
1514
|
}
|
|
698
1515
|
|
|
699
1516
|
export class SGroupBracket {
|
|
@@ -745,10 +1562,10 @@ export class SanitizeOperations {
|
|
|
745
1562
|
or(other: SanitizeOperations): SanitizeOperations;
|
|
746
1563
|
static readonly ADJUST_HS: SanitizeOperations;
|
|
747
1564
|
static readonly ALL: SanitizeOperations;
|
|
748
|
-
static readonly CLEANUP: SanitizeOperations;
|
|
749
1565
|
static readonly CLEANUP_ATROPISOMERS: SanitizeOperations;
|
|
750
1566
|
static readonly CLEANUP_CHIRALITY: SanitizeOperations;
|
|
751
1567
|
static readonly CLEANUP_ORGANOMETALLICS: SanitizeOperations;
|
|
1568
|
+
static readonly CLEANUP: SanitizeOperations;
|
|
752
1569
|
static readonly FIND_RADICALS: SanitizeOperations;
|
|
753
1570
|
static readonly KEKULIZE: SanitizeOperations;
|
|
754
1571
|
static readonly NONE: SanitizeOperations;
|
|
@@ -763,7 +1580,8 @@ export class SanitizeParams {
|
|
|
763
1580
|
free(): void;
|
|
764
1581
|
[Symbol.dispose](): void;
|
|
765
1582
|
constructor(operations?: SanitizeOperations | null);
|
|
766
|
-
|
|
1583
|
+
get operations(): SanitizeOperations;
|
|
1584
|
+
set operations(value: SanitizeOperations | null);
|
|
767
1585
|
}
|
|
768
1586
|
|
|
769
1587
|
export enum SanitizeStage {
|
|
@@ -806,11 +1624,11 @@ export class SdfDataset {
|
|
|
806
1624
|
len(): number;
|
|
807
1625
|
metadata(index: number): SdfRecordMetadata | null;
|
|
808
1626
|
static openWithParams(path: string, params: SdfReadParams): SdfDataset;
|
|
809
|
-
static open(path: string): SdfDataset;
|
|
1627
|
+
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfDataset;
|
|
810
1628
|
path(): string;
|
|
811
1629
|
recordText(index: number): string;
|
|
812
1630
|
recordWithParams(index: number, params: SdfReadParams): SdfRecord;
|
|
813
|
-
record(index: number): SdfRecord;
|
|
1631
|
+
record(index: number, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
|
|
814
1632
|
}
|
|
815
1633
|
|
|
816
1634
|
export class SdfDatasetIterator {
|
|
@@ -860,16 +1678,30 @@ export enum SdfPropertyListTarget {
|
|
|
860
1678
|
Bond = 1,
|
|
861
1679
|
}
|
|
862
1680
|
|
|
1681
|
+
/**
|
|
1682
|
+
* Typed snapshot of the concrete SDF reader failure and its source chain.
|
|
1683
|
+
*/
|
|
1684
|
+
export class SdfReadError {
|
|
1685
|
+
private constructor();
|
|
1686
|
+
free(): void;
|
|
1687
|
+
[Symbol.dispose](): void;
|
|
1688
|
+
readonly cause: Error | null;
|
|
1689
|
+
readonly context: Readonly<Record<string, string | number | bigint>>;
|
|
1690
|
+
readonly domain: string;
|
|
1691
|
+
readonly kind: string;
|
|
1692
|
+
readonly message: string;
|
|
1693
|
+
}
|
|
1694
|
+
|
|
863
1695
|
export class SdfReadParams {
|
|
864
1696
|
free(): void;
|
|
865
1697
|
[Symbol.dispose](): void;
|
|
866
1698
|
constructor(sanitize?: boolean, remove_hs?: boolean, strict_parsing?: boolean, expand_attachment_points?: boolean, process_property_lists?: boolean, coordinate_mode?: SdfCoordinateMode);
|
|
867
|
-
|
|
868
|
-
|
|
869
|
-
|
|
870
|
-
|
|
871
|
-
|
|
872
|
-
|
|
1699
|
+
coordinateMode: SdfCoordinateMode;
|
|
1700
|
+
expandAttachmentPoints: boolean;
|
|
1701
|
+
processPropertyLists: boolean;
|
|
1702
|
+
removeHs: boolean;
|
|
1703
|
+
sanitize: boolean;
|
|
1704
|
+
strictParsing: boolean;
|
|
873
1705
|
}
|
|
874
1706
|
|
|
875
1707
|
export class SdfReader {
|
|
@@ -878,7 +1710,7 @@ export class SdfReader {
|
|
|
878
1710
|
[Symbol.dispose](): void;
|
|
879
1711
|
batches(size?: number, error_mode?: BatchErrorMode, n_jobs?: number | null): SdfReaderBatchIterator & IterableIterator<MoleculeBatch>;
|
|
880
1712
|
static openWithParams(path: string, params: SdfReadParams): SdfReader;
|
|
881
|
-
static open(path: string): SdfReader;
|
|
1713
|
+
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfReader;
|
|
882
1714
|
params(): SdfReadParams;
|
|
883
1715
|
path(): string;
|
|
884
1716
|
}
|
|
@@ -899,7 +1731,7 @@ export class SdfRecord {
|
|
|
899
1731
|
dataFields(): [string, string][];
|
|
900
1732
|
static fromQueryGraph(query: QueryGraph, properties: MoleculeProperties): SdfRecord;
|
|
901
1733
|
static fromSdfWithParams(text: string, params: SdfReadParams): SdfRecord;
|
|
902
|
-
static fromSdf(text: string): SdfRecord;
|
|
1734
|
+
static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
|
|
903
1735
|
graph(): SdfGraph;
|
|
904
1736
|
index(): number;
|
|
905
1737
|
molecule(): Molecule;
|
|
@@ -909,9 +1741,9 @@ export class SdfRecord {
|
|
|
909
1741
|
substanceGroups(): SubstanceGroup[];
|
|
910
1742
|
title(): string | null;
|
|
911
1743
|
toMolWithParams(params: MolBlockWriteParams): string;
|
|
912
|
-
toMol(): string;
|
|
1744
|
+
toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
913
1745
|
toSdfWithParams(params: MolBlockWriteParams): string;
|
|
914
|
-
toSdf(): string;
|
|
1746
|
+
toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
915
1747
|
}
|
|
916
1748
|
|
|
917
1749
|
export class SdfRecordMetadata {
|
|
@@ -936,7 +1768,7 @@ export class SdfRecordStream {
|
|
|
936
1768
|
linesConsumed(): number;
|
|
937
1769
|
nextRecord(): SdfRecord | null;
|
|
938
1770
|
static openWithParams(path: string, params: SdfReadParams): SdfRecordStream;
|
|
939
|
-
static open(path: string): SdfRecordStream;
|
|
1771
|
+
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecordStream;
|
|
940
1772
|
recordsConsumed(): number;
|
|
941
1773
|
}
|
|
942
1774
|
|
|
@@ -954,14 +1786,30 @@ export class SmilesParseParams {
|
|
|
954
1786
|
free(): void;
|
|
955
1787
|
[Symbol.dispose](): void;
|
|
956
1788
|
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);
|
|
957
|
-
|
|
958
|
-
|
|
959
|
-
|
|
960
|
-
|
|
961
|
-
|
|
962
|
-
|
|
963
|
-
|
|
964
|
-
|
|
1789
|
+
allowCxsmiles: boolean;
|
|
1790
|
+
debugParse: boolean;
|
|
1791
|
+
parseName: boolean;
|
|
1792
|
+
removeHs: boolean;
|
|
1793
|
+
get replacements(): Map<string, string>;
|
|
1794
|
+
set replacements(value: Map<string, string> | Record<string, string> | null);
|
|
1795
|
+
sanitize: boolean;
|
|
1796
|
+
skipCleanup: boolean;
|
|
1797
|
+
strictCxsmiles: boolean;
|
|
1798
|
+
}
|
|
1799
|
+
|
|
1800
|
+
export class SmilesStereoError {
|
|
1801
|
+
private constructor();
|
|
1802
|
+
free(): void;
|
|
1803
|
+
[Symbol.dispose](): void;
|
|
1804
|
+
readonly actual: number | null;
|
|
1805
|
+
readonly cause: Error | null;
|
|
1806
|
+
readonly dimension: string | null;
|
|
1807
|
+
readonly domain: string;
|
|
1808
|
+
readonly expected: number | null;
|
|
1809
|
+
readonly field: string | null;
|
|
1810
|
+
readonly id: number | null;
|
|
1811
|
+
readonly kind: string;
|
|
1812
|
+
readonly message: string;
|
|
965
1813
|
}
|
|
966
1814
|
|
|
967
1815
|
export class SmilesWriteError {
|
|
@@ -978,15 +1826,40 @@ export class SmilesWriteParams {
|
|
|
978
1826
|
free(): void;
|
|
979
1827
|
[Symbol.dispose](): void;
|
|
980
1828
|
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);
|
|
981
|
-
|
|
982
|
-
|
|
983
|
-
|
|
984
|
-
|
|
985
|
-
|
|
986
|
-
|
|
987
|
-
|
|
988
|
-
|
|
989
|
-
|
|
1829
|
+
allBondsExplicit: boolean;
|
|
1830
|
+
allHydrogensExplicit: boolean;
|
|
1831
|
+
canonical: boolean;
|
|
1832
|
+
cleanStereo: boolean;
|
|
1833
|
+
ignoreAtomMapNumbers: boolean;
|
|
1834
|
+
includeDativeBonds: boolean;
|
|
1835
|
+
isomericSmiles: boolean;
|
|
1836
|
+
kekule: boolean;
|
|
1837
|
+
rootedAtAtom: number | null;
|
|
1838
|
+
}
|
|
1839
|
+
|
|
1840
|
+
export class StereoError {
|
|
1841
|
+
private constructor();
|
|
1842
|
+
free(): void;
|
|
1843
|
+
[Symbol.dispose](): void;
|
|
1844
|
+
readonly cause: Error | null;
|
|
1845
|
+
readonly domain: string;
|
|
1846
|
+
readonly kind: string;
|
|
1847
|
+
readonly message: string;
|
|
1848
|
+
}
|
|
1849
|
+
|
|
1850
|
+
export class StereoGroup {
|
|
1851
|
+
free(): void;
|
|
1852
|
+
[Symbol.dispose](): void;
|
|
1853
|
+
atoms(): number[];
|
|
1854
|
+
bonds(): number[];
|
|
1855
|
+
kind(): StereoGroupKind;
|
|
1856
|
+
constructor(kind: StereoGroupKind | string, atoms: number[], bonds?: number[]);
|
|
1857
|
+
}
|
|
1858
|
+
|
|
1859
|
+
export enum StereoGroupKind {
|
|
1860
|
+
Absolute = 0,
|
|
1861
|
+
Or = 1,
|
|
1862
|
+
And = 2,
|
|
990
1863
|
}
|
|
991
1864
|
|
|
992
1865
|
export class StereoReadError {
|
|
@@ -999,6 +1872,14 @@ export class StereoReadError {
|
|
|
999
1872
|
readonly message: string;
|
|
1000
1873
|
}
|
|
1001
1874
|
|
|
1875
|
+
export class StructureTagParams {
|
|
1876
|
+
free(): void;
|
|
1877
|
+
[Symbol.dispose](): void;
|
|
1878
|
+
constructor(conformer_id?: number, replace_existing_tags?: boolean);
|
|
1879
|
+
conformerId: number;
|
|
1880
|
+
replaceExistingTags: boolean;
|
|
1881
|
+
}
|
|
1882
|
+
|
|
1002
1883
|
export class SubstanceGroup {
|
|
1003
1884
|
private constructor();
|
|
1004
1885
|
free(): void;
|
|
@@ -1043,6 +1924,72 @@ export class SubstanceGroupKind {
|
|
|
1043
1924
|
readonly genericValue: string | null;
|
|
1044
1925
|
}
|
|
1045
1926
|
|
|
1927
|
+
export class SupportMatrixEntry {
|
|
1928
|
+
private constructor();
|
|
1929
|
+
free(): void;
|
|
1930
|
+
[Symbol.dispose](): void;
|
|
1931
|
+
readonly feature: FeatureSpec;
|
|
1932
|
+
readonly operation: MoleculeOpSpec | null;
|
|
1933
|
+
}
|
|
1934
|
+
|
|
1935
|
+
export class TemplateAttachment {
|
|
1936
|
+
free(): void;
|
|
1937
|
+
[Symbol.dispose](): void;
|
|
1938
|
+
label(): string;
|
|
1939
|
+
constructor(target: number, label: string);
|
|
1940
|
+
target(): number;
|
|
1941
|
+
}
|
|
1942
|
+
|
|
1943
|
+
export class TemplateAttachmentOrder {
|
|
1944
|
+
free(): void;
|
|
1945
|
+
[Symbol.dispose](): void;
|
|
1946
|
+
entries(): TemplateAttachment[];
|
|
1947
|
+
constructor(entries: TemplateAttachment[]);
|
|
1948
|
+
}
|
|
1949
|
+
|
|
1950
|
+
export class TemplateAttachmentOrderError {
|
|
1951
|
+
private constructor();
|
|
1952
|
+
free(): void;
|
|
1953
|
+
[Symbol.dispose](): void;
|
|
1954
|
+
readonly atomCount: number | null;
|
|
1955
|
+
readonly duplicatePosition: number | null;
|
|
1956
|
+
readonly firstPosition: number | null;
|
|
1957
|
+
readonly kind: string;
|
|
1958
|
+
readonly label: string | null;
|
|
1959
|
+
readonly mappingLen: number | null;
|
|
1960
|
+
readonly message: string;
|
|
1961
|
+
readonly position: number | null;
|
|
1962
|
+
readonly target: number | null;
|
|
1963
|
+
}
|
|
1964
|
+
|
|
1965
|
+
export class TetrahedralStereo {
|
|
1966
|
+
private constructor();
|
|
1967
|
+
free(): void;
|
|
1968
|
+
[Symbol.dispose](): void;
|
|
1969
|
+
readonly center: number;
|
|
1970
|
+
readonly ligands: LigandRef[];
|
|
1971
|
+
}
|
|
1972
|
+
|
|
1973
|
+
export class TopologyBlock {
|
|
1974
|
+
private constructor();
|
|
1975
|
+
free(): void;
|
|
1976
|
+
[Symbol.dispose](): void;
|
|
1977
|
+
readonly atoms: Atom[];
|
|
1978
|
+
readonly bonds: Bond[];
|
|
1979
|
+
readonly stereoGroups: StereoGroup[];
|
|
1980
|
+
readonly substanceGroups: SubstanceGroup[];
|
|
1981
|
+
}
|
|
1982
|
+
|
|
1983
|
+
export class TransformError {
|
|
1984
|
+
private constructor();
|
|
1985
|
+
free(): void;
|
|
1986
|
+
[Symbol.dispose](): void;
|
|
1987
|
+
readonly cause: Error | null;
|
|
1988
|
+
readonly domain: string;
|
|
1989
|
+
readonly kind: string;
|
|
1990
|
+
readonly message: string;
|
|
1991
|
+
}
|
|
1992
|
+
|
|
1046
1993
|
export class ValenceError {
|
|
1047
1994
|
private constructor();
|
|
1048
1995
|
free(): void;
|
|
@@ -1081,8 +2028,8 @@ export class ValenceParams {
|
|
|
1081
2028
|
free(): void;
|
|
1082
2029
|
[Symbol.dispose](): void;
|
|
1083
2030
|
constructor(model?: ValenceModel, strict?: boolean);
|
|
1084
|
-
|
|
1085
|
-
|
|
2031
|
+
model: ValenceModel;
|
|
2032
|
+
strict: boolean;
|
|
1086
2033
|
}
|
|
1087
2034
|
|
|
1088
2035
|
export class XyzReadError {
|
|
@@ -1112,12 +2059,32 @@ export class XyzWriteParams {
|
|
|
1112
2059
|
free(): void;
|
|
1113
2060
|
[Symbol.dispose](): void;
|
|
1114
2061
|
constructor(conformer_id?: number | null, precision?: number);
|
|
1115
|
-
|
|
1116
|
-
|
|
2062
|
+
conformerId: number | null;
|
|
2063
|
+
precision: number;
|
|
1117
2064
|
}
|
|
1118
2065
|
|
|
1119
2066
|
export function elementInfo(element: Element): ElementInfo;
|
|
1120
2067
|
|
|
2068
|
+
export function featureSpec(name: string): FeatureSpec | null;
|
|
2069
|
+
|
|
2070
|
+
export function featureSpecs(): FeatureSpecIter;
|
|
2071
|
+
|
|
2072
|
+
export function operationInvariant(method: string): OperationInvariantEntry | null;
|
|
2073
|
+
|
|
2074
|
+
export function operationInvariantMatrix(): OperationInvariantEntry[];
|
|
2075
|
+
|
|
2076
|
+
export function operationParity(method: string): ParityMatrixEntry | null;
|
|
2077
|
+
|
|
2078
|
+
export function operationSpec(method: string): MoleculeOpSpec | null;
|
|
2079
|
+
|
|
2080
|
+
export function operationSpecs(): MoleculeOpSpec[];
|
|
2081
|
+
|
|
2082
|
+
export function parityMatrix(): ParityMatrixEntry[];
|
|
2083
|
+
|
|
2084
|
+
export function propertyValueToText(value: PropertyValue): string;
|
|
2085
|
+
|
|
2086
|
+
export function supportMatrix(): SupportMatrixEntry[];
|
|
2087
|
+
|
|
1121
2088
|
/**
|
|
1122
2089
|
* Returns the COSMolKit version through the binding-facing crate.
|
|
1123
2090
|
*/
|
|
@@ -1130,6 +2097,10 @@ export interface InitOutput {
|
|
|
1130
2097
|
readonly __wbg_addhsparams_free: (a: number, b: number) => void;
|
|
1131
2098
|
readonly __wbg_aromaticityerror_free: (a: number, b: number) => void;
|
|
1132
2099
|
readonly __wbg_aromaticityparams_free: (a: number, b: number) => void;
|
|
2100
|
+
readonly __wbg_atom_free: (a: number, b: number) => void;
|
|
2101
|
+
readonly __wbg_atommetadata_free: (a: number, b: number) => void;
|
|
2102
|
+
readonly __wbg_atompositionparams_free: (a: number, b: number) => void;
|
|
2103
|
+
readonly __wbg_atomspec_free: (a: number, b: number) => void;
|
|
1133
2104
|
readonly __wbg_batcherror_free: (a: number, b: number) => void;
|
|
1134
2105
|
readonly __wbg_batchexportparams_free: (a: number, b: number) => void;
|
|
1135
2106
|
readonly __wbg_batchexportreport_free: (a: number, b: number) => void;
|
|
@@ -1137,17 +2108,39 @@ export interface InitOutput {
|
|
|
1137
2108
|
readonly __wbg_batchqueryparams_free: (a: number, b: number) => void;
|
|
1138
2109
|
readonly __wbg_batchrecord_free: (a: number, b: number) => void;
|
|
1139
2110
|
readonly __wbg_batchvalidationerror_free: (a: number, b: number) => void;
|
|
2111
|
+
readonly __wbg_bond_free: (a: number, b: number) => void;
|
|
2112
|
+
readonly __wbg_bondspec_free: (a: number, b: number) => void;
|
|
1140
2113
|
readonly __wbg_chemistryproblem_free: (a: number, b: number) => void;
|
|
1141
2114
|
readonly __wbg_chemistryproblemerror_free: (a: number, b: number) => void;
|
|
1142
2115
|
readonly __wbg_chemistryproblemreport_free: (a: number, b: number) => void;
|
|
2116
|
+
readonly __wbg_cipdescriptorerror_free: (a: number, b: number) => void;
|
|
2117
|
+
readonly __wbg_ciplabelererror_free: (a: number, b: number) => void;
|
|
2118
|
+
readonly __wbg_ciplabeloptions_free: (a: number, b: number) => void;
|
|
2119
|
+
readonly __wbg_conformer2d_free: (a: number, b: number) => void;
|
|
2120
|
+
readonly __wbg_conformer3d_free: (a: number, b: number) => void;
|
|
2121
|
+
readonly __wbg_coordinate2dinputparams_free: (a: number, b: number) => void;
|
|
2122
|
+
readonly __wbg_coordinate3dinputparams_free: (a: number, b: number) => void;
|
|
2123
|
+
readonly __wbg_coordinate3dreaderror_free: (a: number, b: number) => void;
|
|
2124
|
+
readonly __wbg_coordinateblock_free: (a: number, b: number) => void;
|
|
2125
|
+
readonly __wbg_coordinateinputerror_free: (a: number, b: number) => void;
|
|
2126
|
+
readonly __wbg_coordinatezpolicy_free: (a: number, b: number) => void;
|
|
2127
|
+
readonly __wbg_cxcoordinateselection_free: (a: number, b: number) => void;
|
|
2128
|
+
readonly __wbg_cxsmilesfields_free: (a: number, b: number) => void;
|
|
2129
|
+
readonly __wbg_cxsmileswriteparams_free: (a: number, b: number) => void;
|
|
1143
2130
|
readonly __wbg_densematrix_free: (a: number, b: number) => void;
|
|
1144
2131
|
readonly __wbg_distancematrix3dparams_free: (a: number, b: number) => void;
|
|
1145
2132
|
readonly __wbg_distancematrixparams_free: (a: number, b: number) => void;
|
|
1146
2133
|
readonly __wbg_element_free: (a: number, b: number) => void;
|
|
1147
2134
|
readonly __wbg_elementinfo_free: (a: number, b: number) => void;
|
|
2135
|
+
readonly __wbg_featurespec_free: (a: number, b: number) => void;
|
|
2136
|
+
readonly __wbg_featurespeciter_free: (a: number, b: number) => void;
|
|
2137
|
+
readonly __wbg_fragmentcxsmileswriteparams_free: (a: number, b: number) => void;
|
|
2138
|
+
readonly __wbg_fragmentsmileswriteparams_free: (a: number, b: number) => void;
|
|
2139
|
+
readonly __wbg_functionstatus_free: (a: number, b: number) => void;
|
|
1148
2140
|
readonly __wbg_hydrogenerror_free: (a: number, b: number) => void;
|
|
1149
2141
|
readonly __wbg_kekulizeerror_free: (a: number, b: number) => void;
|
|
1150
2142
|
readonly __wbg_kekulizeparams_free: (a: number, b: number) => void;
|
|
2143
|
+
readonly __wbg_ligandref_free: (a: number, b: number) => void;
|
|
1151
2144
|
readonly __wbg_matrixerror_free: (a: number, b: number) => void;
|
|
1152
2145
|
readonly __wbg_mol2posterror_free: (a: number, b: number) => void;
|
|
1153
2146
|
readonly __wbg_mol2readerror_free: (a: number, b: number) => void;
|
|
@@ -1157,14 +2150,27 @@ export interface InitOutput {
|
|
|
1157
2150
|
readonly __wbg_molecularioerror_free: (a: number, b: number) => void;
|
|
1158
2151
|
readonly __wbg_molecule_free: (a: number, b: number) => void;
|
|
1159
2152
|
readonly __wbg_moleculebatch_free: (a: number, b: number) => void;
|
|
2153
|
+
readonly __wbg_moleculebuilder_free: (a: number, b: number) => void;
|
|
2154
|
+
readonly __wbg_moleculeopspec_free: (a: number, b: number) => void;
|
|
1160
2155
|
readonly __wbg_moleculeproperties_free: (a: number, b: number) => void;
|
|
1161
2156
|
readonly __wbg_molwriteerror_free: (a: number, b: number) => void;
|
|
2157
|
+
readonly __wbg_operationerror_free: (a: number, b: number) => void;
|
|
2158
|
+
readonly __wbg_operationinvariantentry_free: (a: number, b: number) => void;
|
|
2159
|
+
readonly __wbg_paritymatrixentry_free: (a: number, b: number) => void;
|
|
2160
|
+
readonly __wbg_potentialstereocenter_free: (a: number, b: number) => void;
|
|
2161
|
+
readonly __wbg_potentialstereoerror_free: (a: number, b: number) => void;
|
|
2162
|
+
readonly __wbg_potentialstereoinfo_free: (a: number, b: number) => void;
|
|
2163
|
+
readonly __wbg_potentialstereoparams_free: (a: number, b: number) => void;
|
|
2164
|
+
readonly __wbg_potentialstereoresult_free: (a: number, b: number) => void;
|
|
1162
2165
|
readonly __wbg_propertystringerror_free: (a: number, b: number) => void;
|
|
1163
2166
|
readonly __wbg_propertyvalue_free: (a: number, b: number) => void;
|
|
1164
2167
|
readonly __wbg_propertyvalueerror_free: (a: number, b: number) => void;
|
|
1165
2168
|
readonly __wbg_querygraph_free: (a: number, b: number) => void;
|
|
2169
|
+
readonly __wbg_randomsmileswriteparams_free: (a: number, b: number) => void;
|
|
1166
2170
|
readonly __wbg_removehsparams_free: (a: number, b: number) => void;
|
|
2171
|
+
readonly __wbg_replace3dcoordinatesparams_free: (a: number, b: number) => void;
|
|
1167
2172
|
readonly __wbg_ringsearchparams_free: (a: number, b: number) => void;
|
|
2173
|
+
readonly __wbg_ringstereorelation_free: (a: number, b: number) => void;
|
|
1168
2174
|
readonly __wbg_sanitizeerror_free: (a: number, b: number) => void;
|
|
1169
2175
|
readonly __wbg_sanitizeoperations_free: (a: number, b: number) => void;
|
|
1170
2176
|
readonly __wbg_sanitizeparams_free: (a: number, b: number) => void;
|
|
@@ -1176,6 +2182,7 @@ export interface InitOutput {
|
|
|
1176
2182
|
readonly __wbg_sdfpropertylist_free: (a: number, b: number) => void;
|
|
1177
2183
|
readonly __wbg_sdfreader_free: (a: number, b: number) => void;
|
|
1178
2184
|
readonly __wbg_sdfreaderbatchiterator_free: (a: number, b: number) => void;
|
|
2185
|
+
readonly __wbg_sdfreaderror_free: (a: number, b: number) => void;
|
|
1179
2186
|
readonly __wbg_sdfreadparams_free: (a: number, b: number) => void;
|
|
1180
2187
|
readonly __wbg_sdfrecord_free: (a: number, b: number) => void;
|
|
1181
2188
|
readonly __wbg_sdfrecordmetadata_free: (a: number, b: number) => void;
|
|
@@ -1185,12 +2192,23 @@ export interface InitOutput {
|
|
|
1185
2192
|
readonly __wbg_sgroupdisplay_free: (a: number, b: number) => void;
|
|
1186
2193
|
readonly __wbg_smileserror_free: (a: number, b: number) => void;
|
|
1187
2194
|
readonly __wbg_smilesparseparams_free: (a: number, b: number) => void;
|
|
2195
|
+
readonly __wbg_smilesstereoerror_free: (a: number, b: number) => void;
|
|
1188
2196
|
readonly __wbg_smileswriteerror_free: (a: number, b: number) => void;
|
|
1189
2197
|
readonly __wbg_smileswriteparams_free: (a: number, b: number) => void;
|
|
2198
|
+
readonly __wbg_stereoerror_free: (a: number, b: number) => void;
|
|
2199
|
+
readonly __wbg_stereogroup_free: (a: number, b: number) => void;
|
|
1190
2200
|
readonly __wbg_stereoreaderror_free: (a: number, b: number) => void;
|
|
2201
|
+
readonly __wbg_structuretagparams_free: (a: number, b: number) => void;
|
|
1191
2202
|
readonly __wbg_substancegroup_free: (a: number, b: number) => void;
|
|
1192
2203
|
readonly __wbg_substancegroupid_free: (a: number, b: number) => void;
|
|
1193
2204
|
readonly __wbg_substancegroupkind_free: (a: number, b: number) => void;
|
|
2205
|
+
readonly __wbg_supportmatrixentry_free: (a: number, b: number) => void;
|
|
2206
|
+
readonly __wbg_templateattachment_free: (a: number, b: number) => void;
|
|
2207
|
+
readonly __wbg_templateattachmentorder_free: (a: number, b: number) => void;
|
|
2208
|
+
readonly __wbg_templateattachmentordererror_free: (a: number, b: number) => void;
|
|
2209
|
+
readonly __wbg_tetrahedralstereo_free: (a: number, b: number) => void;
|
|
2210
|
+
readonly __wbg_topologyblock_free: (a: number, b: number) => void;
|
|
2211
|
+
readonly __wbg_transformerror_free: (a: number, b: number) => void;
|
|
1194
2212
|
readonly __wbg_valenceerror_free: (a: number, b: number) => void;
|
|
1195
2213
|
readonly __wbg_valenceparams_free: (a: number, b: number) => void;
|
|
1196
2214
|
readonly __wbg_xyzreaderror_free: (a: number, b: number) => void;
|
|
@@ -1201,13 +2219,51 @@ export interface InitOutput {
|
|
|
1201
2219
|
readonly addhsparams_explicitOnly: (a: number) => number;
|
|
1202
2220
|
readonly addhsparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
1203
2221
|
readonly addhsparams_onlyOnAtoms: (a: number) => any;
|
|
2222
|
+
readonly addhsparams_set_addCoords: (a: number, b: any) => [number, number];
|
|
2223
|
+
readonly addhsparams_set_addResidueInfo: (a: number, b: any) => [number, number];
|
|
2224
|
+
readonly addhsparams_set_explicitOnly: (a: number, b: any) => [number, number];
|
|
2225
|
+
readonly addhsparams_set_onlyOnAtoms: (a: number, b: any) => [number, number];
|
|
2226
|
+
readonly addhsparams_set_skipQueries: (a: number, b: any) => [number, number];
|
|
1204
2227
|
readonly addhsparams_skipQueries: (a: number) => number;
|
|
1205
2228
|
readonly aromaticityerror_cause: (a: number) => [number, number, number];
|
|
1206
2229
|
readonly aromaticityerror_domain: (a: number) => [number, number];
|
|
1207
2230
|
readonly aromaticityerror_kind: (a: number) => [number, number];
|
|
1208
2231
|
readonly aromaticityerror_message: (a: number) => [number, number];
|
|
1209
2232
|
readonly aromaticityparams_model: (a: number) => number;
|
|
1210
|
-
readonly aromaticityparams_new: (a:
|
|
2233
|
+
readonly aromaticityparams_new: (a: any) => [number, number, number];
|
|
2234
|
+
readonly aromaticityparams_set_model: (a: number, b: any) => [number, number];
|
|
2235
|
+
readonly atom_atomMap: (a: number) => any;
|
|
2236
|
+
readonly atom_atomicNumber: (a: number) => number;
|
|
2237
|
+
readonly atom_chiralTag: (a: number) => number;
|
|
2238
|
+
readonly atom_chiralTagCode: (a: number) => number;
|
|
2239
|
+
readonly atom_chiralTagName: (a: number) => [number, number];
|
|
2240
|
+
readonly atom_cipDescriptor: (a: number) => [number, number, number];
|
|
2241
|
+
readonly atom_cipNeighborOrder: (a: number) => [number, number, number];
|
|
2242
|
+
readonly atom_cipRank: (a: number) => [number, number, number];
|
|
2243
|
+
readonly atom_element: (a: number) => [number, number, number];
|
|
2244
|
+
readonly atom_explicitHydrogens: (a: number) => number;
|
|
2245
|
+
readonly atom_formalCharge: (a: number) => number;
|
|
2246
|
+
readonly atom_hybridization: (a: number) => number;
|
|
2247
|
+
readonly atom_id: (a: number) => number;
|
|
2248
|
+
readonly atom_isAromatic: (a: number) => number;
|
|
2249
|
+
readonly atom_isotope: (a: number) => any;
|
|
2250
|
+
readonly atom_noImplicit: (a: number) => number;
|
|
2251
|
+
readonly atom_radicalElectrons: (a: number) => number;
|
|
2252
|
+
readonly atom_templateAttachmentOrder: (a: number) => any;
|
|
2253
|
+
readonly atommetadata_degree: (a: number) => number;
|
|
2254
|
+
readonly atommetadata_explicitValence: (a: number) => number;
|
|
2255
|
+
readonly atommetadata_implicitHydrogens: (a: number) => number;
|
|
2256
|
+
readonly atommetadata_totalHydrogens: (a: number) => number;
|
|
2257
|
+
readonly atommetadata_totalValence: (a: number) => number;
|
|
2258
|
+
readonly atompositionparams_conformerId: (a: number) => any;
|
|
2259
|
+
readonly atompositionparams_new: (a: any) => [number, number, number];
|
|
2260
|
+
readonly atompositionparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
2261
|
+
readonly atomspec_new: (a: number) => number;
|
|
2262
|
+
readonly atomspec_withAtomMap: (a: number, b: any) => [number, number, number];
|
|
2263
|
+
readonly atomspec_withExplicitHydrogens: (a: number, b: any) => [number, number, number];
|
|
2264
|
+
readonly atomspec_withFormalCharge: (a: number, b: any) => [number, number, number];
|
|
2265
|
+
readonly atomspec_withIsotope: (a: number, b: any) => [number, number, number];
|
|
2266
|
+
readonly atomspec_withNoImplicit: (a: number, b: any) => [number, number, number];
|
|
1211
2267
|
readonly batcherror_asDict: (a: number) => [number, number, number];
|
|
1212
2268
|
readonly batcherror_cause: (a: number) => [number, number, number];
|
|
1213
2269
|
readonly batcherror_index: (a: number) => number;
|
|
@@ -1218,6 +2274,10 @@ export interface InitOutput {
|
|
|
1218
2274
|
readonly batchexportparams_nJobs: (a: number) => any;
|
|
1219
2275
|
readonly batchexportparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
1220
2276
|
readonly batchexportparams_progressBar: (a: number) => any;
|
|
2277
|
+
readonly batchexportparams_set_errors: (a: number, b: any) => [number, number];
|
|
2278
|
+
readonly batchexportparams_set_format: (a: number, b: any) => [number, number];
|
|
2279
|
+
readonly batchexportparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
2280
|
+
readonly batchexportparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
1221
2281
|
readonly batchexportreport_errors: (a: number) => [number, number];
|
|
1222
2282
|
readonly batchexportreport_failed: (a: number) => number;
|
|
1223
2283
|
readonly batchexportreport_success: (a: number) => number;
|
|
@@ -1226,12 +2286,18 @@ export interface InitOutput {
|
|
|
1226
2286
|
readonly batchexportreport_written: (a: number) => number;
|
|
1227
2287
|
readonly batchparams_errors: (a: number) => any;
|
|
1228
2288
|
readonly batchparams_nJobs: (a: number) => any;
|
|
1229
|
-
readonly batchparams_new: (a:
|
|
2289
|
+
readonly batchparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
1230
2290
|
readonly batchparams_progressBar: (a: number) => any;
|
|
2291
|
+
readonly batchparams_set_errors: (a: number, b: any) => [number, number];
|
|
2292
|
+
readonly batchparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
2293
|
+
readonly batchparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
1231
2294
|
readonly batchqueryparams_nJobs: (a: number) => any;
|
|
1232
2295
|
readonly batchqueryparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
1233
2296
|
readonly batchqueryparams_progressBar: (a: number) => any;
|
|
1234
2297
|
readonly batchqueryparams_progressCallback: (a: number) => any;
|
|
2298
|
+
readonly batchqueryparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
2299
|
+
readonly batchqueryparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
2300
|
+
readonly batchqueryparams_set_progressCallback: (a: number, b: any) => [number, number];
|
|
1235
2301
|
readonly batchrecord_error: (a: number) => number;
|
|
1236
2302
|
readonly batchrecord_errorValue: (a: number) => any;
|
|
1237
2303
|
readonly batchrecord_molecule: (a: number) => number;
|
|
@@ -1243,6 +2309,23 @@ export interface InitOutput {
|
|
|
1243
2309
|
readonly batchvalidationerror_message: (a: number) => [number, number];
|
|
1244
2310
|
readonly batchvalidationerror_reason: (a: number) => any;
|
|
1245
2311
|
readonly batchvalidationerror_recordErrors: (a: number) => [number, number];
|
|
2312
|
+
readonly bond_begin: (a: number) => number;
|
|
2313
|
+
readonly bond_cipDescriptor: (a: number) => [number, number, number];
|
|
2314
|
+
readonly bond_cipNeighborOrder: (a: number) => [number, number, number];
|
|
2315
|
+
readonly bond_direction: (a: number) => number;
|
|
2316
|
+
readonly bond_directionCode: (a: number) => number;
|
|
2317
|
+
readonly bond_directionName: (a: number) => [number, number];
|
|
2318
|
+
readonly bond_end: (a: number) => number;
|
|
2319
|
+
readonly bond_id: (a: number) => number;
|
|
2320
|
+
readonly bond_isAromatic: (a: number) => number;
|
|
2321
|
+
readonly bond_order: (a: number) => number;
|
|
2322
|
+
readonly bond_orderCode: (a: number) => number;
|
|
2323
|
+
readonly bond_orderName: (a: number) => [number, number];
|
|
2324
|
+
readonly bond_stereo: (a: number) => number;
|
|
2325
|
+
readonly bond_stereoAtoms: (a: number) => any;
|
|
2326
|
+
readonly bond_stereoCode: (a: number) => number;
|
|
2327
|
+
readonly bond_stereoName: (a: number) => [number, number];
|
|
2328
|
+
readonly bondspec_new: (a: any, b: any, c: any) => [number, number, number];
|
|
1246
2329
|
readonly chemistryproblem_error: (a: number) => [number, number, number];
|
|
1247
2330
|
readonly chemistryproblem_operation: (a: number) => number;
|
|
1248
2331
|
readonly chemistryproblemerror_cause: (a: number) => any;
|
|
@@ -1250,13 +2333,92 @@ export interface InitOutput {
|
|
|
1250
2333
|
readonly chemistryproblemerror_kind: (a: number) => [number, number];
|
|
1251
2334
|
readonly chemistryproblemerror_message: (a: number) => [number, number];
|
|
1252
2335
|
readonly chemistryproblemreport_problems: (a: number) => [number, number];
|
|
2336
|
+
readonly cipdescriptorerror_cause: (a: number) => [number, number, number];
|
|
2337
|
+
readonly cipdescriptorerror_kind: (a: number) => [number, number];
|
|
2338
|
+
readonly cipdescriptorerror_message: (a: number) => [number, number];
|
|
2339
|
+
readonly cipdescriptorerror_value: (a: number) => [number, number, number];
|
|
2340
|
+
readonly ciplabelererror_cause: (a: number) => [number, number, number];
|
|
2341
|
+
readonly ciplabelererror_domain: (a: number) => [number, number];
|
|
2342
|
+
readonly ciplabelererror_kind: (a: number) => [number, number];
|
|
2343
|
+
readonly ciplabelererror_message: (a: number) => [number, number];
|
|
2344
|
+
readonly ciplabeloptions_atoms: (a: number) => any;
|
|
2345
|
+
readonly ciplabeloptions_bonds: (a: number) => any;
|
|
2346
|
+
readonly ciplabeloptions_maxRecursiveIterations: (a: number) => number;
|
|
2347
|
+
readonly ciplabeloptions_new: (a: any, b: any, c: any) => [number, number, number];
|
|
2348
|
+
readonly ciplabeloptions_set_atoms: (a: number, b: any) => [number, number];
|
|
2349
|
+
readonly ciplabeloptions_set_bonds: (a: number, b: any) => [number, number];
|
|
2350
|
+
readonly ciplabeloptions_set_maxRecursiveIterations: (a: number, b: any) => [number, number];
|
|
2351
|
+
readonly conformer2d_coordinates: (a: number) => any;
|
|
2352
|
+
readonly conformer2d_id: (a: number) => number;
|
|
2353
|
+
readonly conformer2d_props: (a: number) => [number, number, number];
|
|
2354
|
+
readonly conformer3d_coordinates: (a: number) => any;
|
|
2355
|
+
readonly conformer3d_id: (a: number) => number;
|
|
2356
|
+
readonly conformer3d_is3d: (a: number) => number;
|
|
2357
|
+
readonly conformer3d_props: (a: number) => [number, number, number];
|
|
2358
|
+
readonly coordinate2dinputparams_new: (a: any) => [number, number, number];
|
|
2359
|
+
readonly coordinate2dinputparams_set_zPolicy: (a: number, b: any) => [number, number];
|
|
2360
|
+
readonly coordinate2dinputparams_zPolicy: (a: number) => number;
|
|
2361
|
+
readonly coordinate3dinputparams_is3d: (a: number) => number;
|
|
2362
|
+
readonly coordinate3dinputparams_new: (a: any) => [number, number, number];
|
|
2363
|
+
readonly coordinate3dinputparams_set_is3d: (a: number, b: any) => [number, number];
|
|
2364
|
+
readonly coordinate3dreaderror_conformerId: (a: number) => number;
|
|
2365
|
+
readonly coordinate3dreaderror_count: (a: number) => number;
|
|
2366
|
+
readonly coordinate3dreaderror_domain: (a: number) => [number, number];
|
|
2367
|
+
readonly coordinate3dreaderror_kind: (a: number) => [number, number];
|
|
2368
|
+
readonly coordinate3dreaderror_message: (a: number) => [number, number];
|
|
2369
|
+
readonly coordinateblock_conformers2d: (a: number) => any;
|
|
2370
|
+
readonly coordinateblock_conformers3d: (a: number) => any;
|
|
2371
|
+
readonly coordinateblock_sourceConformerOrder: (a: number) => any;
|
|
2372
|
+
readonly coordinateblock_sourceCoordinateDim: (a: number) => any;
|
|
2373
|
+
readonly coordinateinputerror_cause: (a: number) => [number, number, number];
|
|
2374
|
+
readonly coordinateinputerror_domain: (a: number) => [number, number];
|
|
2375
|
+
readonly coordinateinputerror_kind: (a: number) => [number, number];
|
|
2376
|
+
readonly coordinateinputerror_message: (a: number) => [number, number];
|
|
2377
|
+
readonly coordinatezpolicy_Error: () => number;
|
|
2378
|
+
readonly coordinatezpolicy_Ignore: () => number;
|
|
2379
|
+
readonly coordinatezpolicy_RequireZero: () => number;
|
|
2380
|
+
readonly coordinatezpolicy_fromName: (a: number, b: number) => [number, number, number];
|
|
2381
|
+
readonly cxcoordinateselection_auto: () => number;
|
|
2382
|
+
readonly cxcoordinateselection_threeD: (a: any) => [number, number, number];
|
|
2383
|
+
readonly cxcoordinateselection_twoD: (a: any) => [number, number, number];
|
|
2384
|
+
readonly cxsmilesfields_ALL: () => number;
|
|
2385
|
+
readonly cxsmilesfields_ALL_BUT_COORDS: () => number;
|
|
2386
|
+
readonly cxsmilesfields_ATOM_LABELS: () => number;
|
|
2387
|
+
readonly cxsmilesfields_ATOM_PROPS: () => number;
|
|
2388
|
+
readonly cxsmilesfields_BOND_ATROPISOMER: () => number;
|
|
2389
|
+
readonly cxsmilesfields_BOND_CFG: () => number;
|
|
2390
|
+
readonly cxsmilesfields_COORDINATE_BONDS: () => number;
|
|
2391
|
+
readonly cxsmilesfields_COORDS: () => number;
|
|
2392
|
+
readonly cxsmilesfields_ENHANCED_STEREO: () => number;
|
|
2393
|
+
readonly cxsmilesfields_HYDROGEN_BONDS: () => number;
|
|
2394
|
+
readonly cxsmilesfields_LINKNODES: () => number;
|
|
2395
|
+
readonly cxsmilesfields_MOLFILE_VALUES: () => number;
|
|
2396
|
+
readonly cxsmilesfields_NONE: () => number;
|
|
2397
|
+
readonly cxsmilesfields_POLYMER: () => number;
|
|
2398
|
+
readonly cxsmilesfields_RADICALS: () => number;
|
|
2399
|
+
readonly cxsmilesfields_SGROUPS: () => number;
|
|
2400
|
+
readonly cxsmilesfields_ZERO_BONDS: () => number;
|
|
2401
|
+
readonly cxsmilesfields_bits: (a: number) => number;
|
|
2402
|
+
readonly cxsmilesfields_contains: (a: number, b: number) => number;
|
|
2403
|
+
readonly cxsmilesfields_or: (a: number, b: number) => number;
|
|
2404
|
+
readonly cxsmileswriteparams_coordinateSelection: (a: number) => number;
|
|
2405
|
+
readonly cxsmileswriteparams_fields: (a: number) => number;
|
|
2406
|
+
readonly cxsmileswriteparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
2407
|
+
readonly cxsmileswriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
|
|
2408
|
+
readonly cxsmileswriteparams_set_fields: (a: number, b: any) => [number, number];
|
|
2409
|
+
readonly cxsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
|
|
2410
|
+
readonly cxsmileswriteparams_smiles: (a: number) => number;
|
|
1253
2411
|
readonly densematrix_dimension: (a: number) => number;
|
|
1254
2412
|
readonly densematrix_get: (a: number, b: any, c: any) => [number, number, number];
|
|
1255
2413
|
readonly densematrix_values: (a: number) => [number, number];
|
|
1256
2414
|
readonly distancematrix3dparams_conformerId: (a: number) => any;
|
|
1257
2415
|
readonly distancematrix3dparams_new: (a: any, b: any) => [number, number, number];
|
|
2416
|
+
readonly distancematrix3dparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
2417
|
+
readonly distancematrix3dparams_set_useAtomWeights: (a: number, b: any) => [number, number];
|
|
1258
2418
|
readonly distancematrix3dparams_useAtomWeights: (a: number) => number;
|
|
1259
2419
|
readonly distancematrixparams_new: (a: any, b: any) => [number, number, number];
|
|
2420
|
+
readonly distancematrixparams_set_useAtomWeights: (a: number, b: any) => [number, number];
|
|
2421
|
+
readonly distancematrixparams_set_useBondOrder: (a: number, b: any) => [number, number];
|
|
1260
2422
|
readonly distancematrixparams_useAtomWeights: (a: number) => number;
|
|
1261
2423
|
readonly distancematrixparams_useBondOrder: (a: number) => number;
|
|
1262
2424
|
readonly elementInfo: (a: number) => number;
|
|
@@ -1272,6 +2434,37 @@ export interface InitOutput {
|
|
|
1272
2434
|
readonly elementinfo_rb0: (a: number) => number;
|
|
1273
2435
|
readonly elementinfo_symbol: (a: number) => [number, number];
|
|
1274
2436
|
readonly elementinfo_valences: (a: number) => [number, number];
|
|
2437
|
+
readonly featureSpec: (a: number, b: number) => any;
|
|
2438
|
+
readonly featureSpecs: () => number;
|
|
2439
|
+
readonly featurespec_category: (a: number) => [number, number];
|
|
2440
|
+
readonly featurespec_docs: (a: number) => [number, number];
|
|
2441
|
+
readonly featurespec_name: (a: number) => [number, number];
|
|
2442
|
+
readonly featurespeciter_next: (a: number) => any;
|
|
2443
|
+
readonly fragmentcxsmileswriteparams_atomSymbols: (a: number) => any;
|
|
2444
|
+
readonly fragmentcxsmileswriteparams_atoms: (a: number) => any;
|
|
2445
|
+
readonly fragmentcxsmileswriteparams_bondSymbols: (a: number) => any;
|
|
2446
|
+
readonly fragmentcxsmileswriteparams_bonds: (a: number) => any;
|
|
2447
|
+
readonly fragmentcxsmileswriteparams_cx: (a: number) => number;
|
|
2448
|
+
readonly fragmentcxsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
2449
|
+
readonly fragmentcxsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
|
|
2450
|
+
readonly fragmentcxsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
|
|
2451
|
+
readonly fragmentcxsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
|
|
2452
|
+
readonly fragmentcxsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
|
|
2453
|
+
readonly fragmentcxsmileswriteparams_set_cx: (a: number, b: any) => [number, number];
|
|
2454
|
+
readonly fragmentsmileswriteparams_atomSymbols: (a: number) => any;
|
|
2455
|
+
readonly fragmentsmileswriteparams_atoms: (a: number) => any;
|
|
2456
|
+
readonly fragmentsmileswriteparams_bondSymbols: (a: number) => any;
|
|
2457
|
+
readonly fragmentsmileswriteparams_bonds: (a: number) => any;
|
|
2458
|
+
readonly fragmentsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
2459
|
+
readonly fragmentsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
|
|
2460
|
+
readonly fragmentsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
|
|
2461
|
+
readonly fragmentsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
|
|
2462
|
+
readonly fragmentsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
|
|
2463
|
+
readonly fragmentsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
|
|
2464
|
+
readonly fragmentsmileswriteparams_smiles: (a: number) => number;
|
|
2465
|
+
readonly functionstatus_explanation: (a: number) => any;
|
|
2466
|
+
readonly functionstatus_kind: (a: number) => [number, number];
|
|
2467
|
+
readonly functionstatus_reference: (a: number) => any;
|
|
1275
2468
|
readonly hydrogenerror_cause: (a: number) => [number, number, number];
|
|
1276
2469
|
readonly hydrogenerror_domain: (a: number) => [number, number];
|
|
1277
2470
|
readonly hydrogenerror_kind: (a: number) => [number, number];
|
|
@@ -1298,6 +2491,12 @@ export interface InitOutput {
|
|
|
1298
2491
|
readonly kekulizeparams_markAtomsBonds: (a: number) => number;
|
|
1299
2492
|
readonly kekulizeparams_maxBacktracks: (a: number) => number;
|
|
1300
2493
|
readonly kekulizeparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
2494
|
+
readonly kekulizeparams_set_canonical: (a: number, b: any) => [number, number];
|
|
2495
|
+
readonly kekulizeparams_set_markAtomsBonds: (a: number, b: any) => [number, number];
|
|
2496
|
+
readonly kekulizeparams_set_maxBacktracks: (a: number, b: any) => [number, number];
|
|
2497
|
+
readonly ligandref_atom: (a: number) => any;
|
|
2498
|
+
readonly ligandref_isImplicitHydrogen: (a: number) => number;
|
|
2499
|
+
readonly ligandref_new: (a: any) => [number, number, number];
|
|
1301
2500
|
readonly matrixerror_atom: (a: number) => [number, number, number];
|
|
1302
2501
|
readonly matrixerror_atomCount: (a: number) => [number, number, number];
|
|
1303
2502
|
readonly matrixerror_bond: (a: number) => [number, number, number];
|
|
@@ -1328,6 +2527,10 @@ export interface InitOutput {
|
|
|
1328
2527
|
readonly mol2readparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
1329
2528
|
readonly mol2readparams_removeHs: (a: number) => number;
|
|
1330
2529
|
readonly mol2readparams_sanitize: (a: number) => number;
|
|
2530
|
+
readonly mol2readparams_set_cleanupSubstructures: (a: number, b: any) => [number, number];
|
|
2531
|
+
readonly mol2readparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
2532
|
+
readonly mol2readparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
2533
|
+
readonly mol2readparams_set_variant: (a: number, b: any) => [number, number];
|
|
1331
2534
|
readonly mol2readparams_variant: (a: number) => number;
|
|
1332
2535
|
readonly molblockwriteparams_coordinateSelection: (a: number) => number;
|
|
1333
2536
|
readonly molblockwriteparams_force2d: (a: number) => number;
|
|
@@ -1337,6 +2540,13 @@ export interface InitOutput {
|
|
|
1337
2540
|
readonly molblockwriteparams_kekulize: (a: number) => number;
|
|
1338
2541
|
readonly molblockwriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
|
|
1339
2542
|
readonly molblockwriteparams_precision: (a: number) => number;
|
|
2543
|
+
readonly molblockwriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
|
|
2544
|
+
readonly molblockwriteparams_set_force2d: (a: number, b: any) => [number, number];
|
|
2545
|
+
readonly molblockwriteparams_set_format: (a: number, b: any) => [number, number];
|
|
2546
|
+
readonly molblockwriteparams_set_includeCoordinates: (a: number, b: any) => [number, number];
|
|
2547
|
+
readonly molblockwriteparams_set_includeStereo: (a: number, b: any) => [number, number];
|
|
2548
|
+
readonly molblockwriteparams_set_kekulize: (a: number, b: any) => [number, number];
|
|
2549
|
+
readonly molblockwriteparams_set_precision: (a: number, b: any) => [number, number];
|
|
1340
2550
|
readonly molcoordinateselection_Auto: () => number;
|
|
1341
2551
|
readonly molcoordinateselection_ThreeD: (a: any) => [number, number, number];
|
|
1342
2552
|
readonly molcoordinateselection_TwoD: (a: any) => [number, number, number];
|
|
@@ -1358,110 +2568,167 @@ export interface InitOutput {
|
|
|
1358
2568
|
readonly molecularioerror_stage: (a: number) => any;
|
|
1359
2569
|
readonly molecularioerror_threeD: (a: number) => any;
|
|
1360
2570
|
readonly molecularioerror_twoD: (a: number) => any;
|
|
1361
|
-
readonly
|
|
1362
|
-
readonly
|
|
1363
|
-
readonly
|
|
1364
|
-
readonly
|
|
1365
|
-
readonly
|
|
1366
|
-
readonly
|
|
1367
|
-
readonly
|
|
1368
|
-
readonly
|
|
1369
|
-
readonly
|
|
1370
|
-
readonly
|
|
2571
|
+
readonly molecule_add3dConformerWithParams_: (a: number, b: any, c: number) => [number, number, number];
|
|
2572
|
+
readonly molecule_add3dConformer_: (a: number, b: any, c: any) => [number, number, number];
|
|
2573
|
+
readonly molecule_addHydrogensWithParams_: (a: number, b: any) => [number, number];
|
|
2574
|
+
readonly molecule_addHydrogens_: (a: number, b: any) => [number, number];
|
|
2575
|
+
readonly molecule_assignAromaticityWithParams_: (a: number, b: number) => [number, number];
|
|
2576
|
+
readonly molecule_assignAromaticity_: (a: number, b: any) => [number, number];
|
|
2577
|
+
readonly molecule_assignChiralTagsFromStructureWithParams_: (a: number, b: number) => [number, number];
|
|
2578
|
+
readonly molecule_assignChiralTagsFromStructure_: (a: number, b: any) => [number, number];
|
|
2579
|
+
readonly molecule_assignCipLabelsWithOptions_: (a: number, b: number) => [number, number];
|
|
2580
|
+
readonly molecule_assignCipLabels_: (a: number, b: any) => [number, number];
|
|
2581
|
+
readonly molecule_assignRadicals_: (a: number) => [number, number];
|
|
2582
|
+
readonly molecule_assignRingFamiliesWithParams_: (a: number, b: any) => [number, number];
|
|
2583
|
+
readonly molecule_assignRingFamilies_: (a: number, b: any) => [number, number];
|
|
2584
|
+
readonly molecule_assignRings_: (a: number) => [number, number];
|
|
2585
|
+
readonly molecule_assignValenceWithParams_: (a: number, b: number) => [number, number];
|
|
2586
|
+
readonly molecule_assignValence_: (a: number, b: any) => [number, number];
|
|
2587
|
+
readonly molecule_atom: (a: number, b: any) => [number, number, number];
|
|
2588
|
+
readonly molecule_atomMetadata: (a: number, b: any) => [number, number, number, number];
|
|
1371
2589
|
readonly molecule_atomProperty: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
1372
2590
|
readonly molecule_atomPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
1373
2591
|
readonly molecule_atomicNumbers: (a: number) => [number, number];
|
|
2592
|
+
readonly molecule_atoms: (a: number) => [number, number];
|
|
2593
|
+
readonly molecule_bond: (a: number, b: any) => [number, number, number];
|
|
1374
2594
|
readonly molecule_bondPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
2595
|
+
readonly molecule_bonds: (a: number) => [number, number];
|
|
2596
|
+
readonly molecule_cipComputed: (a: number) => [number, number, number];
|
|
2597
|
+
readonly molecule_clear3dConformers_: (a: number) => [number, number];
|
|
2598
|
+
readonly molecule_conformers3d: (a: number) => any;
|
|
1375
2599
|
readonly molecule_coordinates2d: (a: number) => [number, number];
|
|
1376
|
-
readonly molecule_coordinates3d: (a: number, b:
|
|
1377
|
-
readonly molecule_detectChemistryProblems: (a: number) => [number, number, number];
|
|
2600
|
+
readonly molecule_coordinates3d: (a: number, b: any) => [number, number, number, number];
|
|
2601
|
+
readonly molecule_detectChemistryProblems: (a: number, b: any) => [number, number, number];
|
|
1378
2602
|
readonly molecule_detectChemistryProblemsWithParams: (a: number, b: any) => [number, number, number];
|
|
1379
|
-
readonly molecule_distanceMatrix: (a: number) => [number, number, number];
|
|
1380
|
-
readonly molecule_distanceMatrix3d: (a: number) => [number, number, number];
|
|
2603
|
+
readonly molecule_distanceMatrix: (a: number, b: any) => [number, number, number];
|
|
2604
|
+
readonly molecule_distanceMatrix3d: (a: number, b: any) => [number, number, number];
|
|
1381
2605
|
readonly molecule_distanceMatrix3dWithParams: (a: number, b: any) => [number, number, number];
|
|
1382
2606
|
readonly molecule_distanceMatrixWithParams: (a: number, b: any) => [number, number, number];
|
|
1383
2607
|
readonly molecule_findChiralCenters: (a: number, b: any) => [number, number, number];
|
|
1384
2608
|
readonly molecule_fragments: (a: number) => [number, number, number, number];
|
|
1385
|
-
readonly molecule_fromMol: (a: number, b: number) => [number, number, number];
|
|
1386
|
-
readonly molecule_fromMol2: (a: number, b: number) => [number, number, number];
|
|
2609
|
+
readonly molecule_fromMol: (a: number, b: number, c: any) => [number, number, number];
|
|
2610
|
+
readonly molecule_fromMol2: (a: number, b: number, c: any) => [number, number, number];
|
|
1387
2611
|
readonly molecule_fromMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1388
2612
|
readonly molecule_fromMolWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1389
|
-
readonly
|
|
2613
|
+
readonly molecule_fromParts: (a: number, b: number, c: number) => [number, number, number];
|
|
2614
|
+
readonly molecule_fromSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
1390
2615
|
readonly molecule_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1391
|
-
readonly molecule_fromSmiles: (a: number, b: number) => [number, number, number];
|
|
2616
|
+
readonly molecule_fromSmiles: (a: number, b: number, c: any) => [number, number, number];
|
|
1392
2617
|
readonly molecule_fromSmilesWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
1393
2618
|
readonly molecule_fromSmilesWithSanitize: (a: number, b: number, c: any) => [number, number, number];
|
|
1394
2619
|
readonly molecule_fromXyzBlock: (a: number, b: number) => [number, number, number];
|
|
1395
|
-
readonly
|
|
1396
|
-
readonly
|
|
2620
|
+
readonly molecule_has2dCoordinates: (a: number) => number;
|
|
2621
|
+
readonly molecule_hasValenceViolation: (a: number, b: any) => [number, number, number];
|
|
2622
|
+
readonly molecule_kekulizeBondsWithParams_: (a: number, b: any) => [number, number];
|
|
2623
|
+
readonly molecule_kekulizeBonds_: (a: number, b: any) => [number, number];
|
|
1397
2624
|
readonly molecule_largestFragment: (a: number) => [number, number, number];
|
|
1398
2625
|
readonly molecule_nameOrEmpty: (a: number) => [number, number, number, number];
|
|
1399
2626
|
readonly molecule_new: () => number;
|
|
1400
2627
|
readonly molecule_numAtoms: (a: number) => number;
|
|
1401
2628
|
readonly molecule_numBonds: (a: number) => number;
|
|
1402
2629
|
readonly molecule_numConformers3d: (a: number) => number;
|
|
2630
|
+
readonly molecule_perceiveStereochemistry: (a: number) => [number, number];
|
|
2631
|
+
readonly molecule_potentialStereo: (a: number, b: any) => [number, number, number];
|
|
2632
|
+
readonly molecule_potentialStereoWithParams: (a: number, b: number) => [number, number, number];
|
|
2633
|
+
readonly molecule_properties: (a: number) => number;
|
|
2634
|
+
readonly molecule_property: (a: number, b: number, c: number) => any;
|
|
1403
2635
|
readonly molecule_propertyKeys: (a: number) => [number, number, number, number];
|
|
1404
2636
|
readonly molecule_propertyOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
|
|
1405
|
-
readonly molecule_readMol: (a: number, b: number) => [number, number, number];
|
|
1406
|
-
readonly molecule_readMol2: (a: number, b: number) => [number, number, number];
|
|
2637
|
+
readonly molecule_readMol: (a: number, b: number, c: any) => [number, number, number];
|
|
2638
|
+
readonly molecule_readMol2: (a: number, b: number, c: any) => [number, number, number];
|
|
1407
2639
|
readonly molecule_readMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1408
2640
|
readonly molecule_readMolWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1409
|
-
readonly molecule_readSdf: (a: number, b: number) => [number, number, number];
|
|
2641
|
+
readonly molecule_readSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
1410
2642
|
readonly molecule_readSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1411
2643
|
readonly molecule_readXyz: (a: number, b: number) => [number, number, number];
|
|
1412
|
-
readonly
|
|
1413
|
-
readonly
|
|
1414
|
-
readonly molecule_sanitize: (a: number) => [number, number, number];
|
|
2644
|
+
readonly molecule_removeHydrogensWithParams_: (a: number, b: any) => [number, number];
|
|
2645
|
+
readonly molecule_removeHydrogens_: (a: number, b: any) => [number, number];
|
|
2646
|
+
readonly molecule_sanitize: (a: number, b: any) => [number, number, number];
|
|
1415
2647
|
readonly molecule_sanitizeWithParams: (a: number, b: any) => [number, number, number];
|
|
1416
2648
|
readonly molecule_sanitizeWithParams_: (a: number, b: any) => [number, number];
|
|
1417
|
-
readonly molecule_sanitize_: (a: number) => [number, number];
|
|
2649
|
+
readonly molecule_sanitize_: (a: number, b: any) => [number, number];
|
|
1418
2650
|
readonly molecule_sdfDataFieldNames: (a: number) => [number, number, number, number];
|
|
1419
2651
|
readonly molecule_sdfDataFieldOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
|
|
1420
|
-
readonly
|
|
1421
|
-
readonly
|
|
2652
|
+
readonly molecule_set2dCoordinatesWithParams_: (a: number, b: any, c: number) => [number, number];
|
|
2653
|
+
readonly molecule_set2dCoordinates_: (a: number, b: any, c: any) => [number, number];
|
|
2654
|
+
readonly molecule_set3dCoordinatesWithParams_: (a: number, b: any, c: number) => [number, number];
|
|
2655
|
+
readonly molecule_set3dCoordinates_: (a: number, b: any, c: any) => [number, number];
|
|
2656
|
+
readonly molecule_setAtomPositionWithParams_: (a: number, b: any, c: any, d: number) => [number, number];
|
|
2657
|
+
readonly molecule_setAtomPosition_: (a: number, b: any, c: any, d: any) => [number, number];
|
|
2658
|
+
readonly molecule_setAtomProperty_: (a: number, b: any, c: number, d: number, e: any) => [number, number];
|
|
2659
|
+
readonly molecule_setOnly3dConformerWithParams_: (a: number, b: any, c: number) => [number, number, number];
|
|
2660
|
+
readonly molecule_setOnly3dConformer_: (a: number, b: any, c: any) => [number, number, number];
|
|
2661
|
+
readonly molecule_tetrahedralStereo: (a: number) => [number, number, number];
|
|
2662
|
+
readonly molecule_toBuilder: (a: number) => number;
|
|
2663
|
+
readonly molecule_toCxSmiles: (a: number, b: any) => [number, number, number, number];
|
|
2664
|
+
readonly molecule_toCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
2665
|
+
readonly molecule_toFragmentCxSmiles: (a: number, b: any, c: any) => [number, number, number, number];
|
|
2666
|
+
readonly molecule_toFragmentCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
2667
|
+
readonly molecule_toFragmentSmiles: (a: number, b: any, c: any) => [number, number, number, number];
|
|
2668
|
+
readonly molecule_toFragmentSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
2669
|
+
readonly molecule_toMol: (a: number, b: any) => [number, number, number, number];
|
|
1422
2670
|
readonly molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
|
|
1423
|
-
readonly
|
|
1424
|
-
readonly
|
|
2671
|
+
readonly molecule_toRandomSmiles: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
2672
|
+
readonly molecule_toRandomSmilesWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
|
|
2673
|
+
readonly molecule_toSdf: (a: number, b: any) => [number, number, number, number];
|
|
2674
|
+
readonly molecule_toSdf2d: (a: number, b: any) => [number, number, number, number];
|
|
1425
2675
|
readonly molecule_toSdf2dWithParams: (a: number, b: any) => [number, number, number, number];
|
|
1426
|
-
readonly molecule_toSdf3d: (a: number) => [number, number, number, number];
|
|
2676
|
+
readonly molecule_toSdf3d: (a: number, b: any) => [number, number, number, number];
|
|
1427
2677
|
readonly molecule_toSdf3dWithParams: (a: number, b: any) => [number, number, number, number];
|
|
1428
2678
|
readonly molecule_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
|
|
1429
|
-
readonly molecule_toSmiles: (a: number) => [number, number, number, number];
|
|
1430
|
-
readonly
|
|
2679
|
+
readonly molecule_toSmiles: (a: number, b: any) => [number, number, number, number];
|
|
2680
|
+
readonly molecule_toSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
2681
|
+
readonly molecule_toXyz: (a: number, b: any) => [number, number, number, number];
|
|
1431
2682
|
readonly molecule_toXyzWithParams: (a: number, b: any) => [number, number, number, number];
|
|
1432
|
-
readonly
|
|
2683
|
+
readonly molecule_topology: (a: number) => number;
|
|
2684
|
+
readonly molecule_with2dCoordinateBlock: (a: number, b: any, c: any) => [number, number, number];
|
|
2685
|
+
readonly molecule_with2dCoordinateBlockWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
2686
|
+
readonly molecule_with3dCoordinates: (a: number, b: any, c: any) => [number, number, number];
|
|
2687
|
+
readonly molecule_with3dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
2688
|
+
readonly molecule_withAdded3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
2689
|
+
readonly molecule_withAdded3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
2690
|
+
readonly molecule_withAssignedAromaticity: (a: number, b: any) => [number, number, number];
|
|
1433
2691
|
readonly molecule_withAssignedAromaticityWithParams: (a: number, b: number) => [number, number, number];
|
|
1434
2692
|
readonly molecule_withAssignedRadicals: (a: number) => [number, number, number];
|
|
1435
|
-
readonly molecule_withAssignedRingFamilies: (a: number) => [number, number, number];
|
|
2693
|
+
readonly molecule_withAssignedRingFamilies: (a: number, b: any) => [number, number, number];
|
|
1436
2694
|
readonly molecule_withAssignedRingFamiliesWithParams: (a: number, b: any) => [number, number, number];
|
|
1437
2695
|
readonly molecule_withAssignedRings: (a: number) => [number, number, number];
|
|
1438
|
-
readonly molecule_withAssignedValence: (a: number) => [number, number, number];
|
|
2696
|
+
readonly molecule_withAssignedValence: (a: number, b: any) => [number, number, number];
|
|
1439
2697
|
readonly molecule_withAssignedValenceWithParams: (a: number, b: number) => [number, number, number];
|
|
2698
|
+
readonly molecule_withAtomPosition: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
2699
|
+
readonly molecule_withAtomPositionWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
|
|
1440
2700
|
readonly molecule_withAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number, number];
|
|
1441
|
-
readonly
|
|
2701
|
+
readonly molecule_withChiralTagsFromStructure: (a: number, b: any) => [number, number, number];
|
|
2702
|
+
readonly molecule_withChiralTagsFromStructureWithParams: (a: number, b: number) => [number, number, number];
|
|
2703
|
+
readonly molecule_withCipLabels: (a: number, b: any) => [number, number, number];
|
|
2704
|
+
readonly molecule_withCipLabelsWithOptions: (a: number, b: number) => [number, number, number];
|
|
2705
|
+
readonly molecule_withCleared3dConformers: (a: number) => [number, number, number];
|
|
2706
|
+
readonly molecule_withHydrogens: (a: number, b: any) => [number, number, number];
|
|
1442
2707
|
readonly molecule_withHydrogensWithParams: (a: number, b: any) => [number, number, number];
|
|
1443
|
-
readonly molecule_withKekulizedBonds: (a: number) => [number, number, number];
|
|
2708
|
+
readonly molecule_withKekulizedBonds: (a: number, b: any) => [number, number, number];
|
|
1444
2709
|
readonly molecule_withKekulizedBondsWithParams: (a: number, b: any) => [number, number, number];
|
|
1445
2710
|
readonly molecule_withName: (a: number, b: number, c: number) => [number, number, number];
|
|
2711
|
+
readonly molecule_withOnly3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
2712
|
+
readonly molecule_withOnly3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
1446
2713
|
readonly molecule_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
1447
2714
|
readonly molecule_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
1448
|
-
readonly molecule_withoutHydrogens: (a: number) => [number, number, number];
|
|
2715
|
+
readonly molecule_withoutHydrogens: (a: number, b: any) => [number, number, number];
|
|
1449
2716
|
readonly molecule_withoutHydrogensWithParams: (a: number, b: any) => [number, number, number];
|
|
1450
|
-
readonly molecule_writeMol: (a: number, b: number, c: number) => [number, number];
|
|
2717
|
+
readonly molecule_writeMol: (a: number, b: number, c: number, d: any) => [number, number];
|
|
1451
2718
|
readonly molecule_writeMolWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
1452
|
-
readonly molecule_writeSdf: (a: number, b: number, c: number) => [number, number];
|
|
1453
|
-
readonly molecule_writeSdfFiles: (a: number, b: number, c: number, d: any) => [number, number, number, number];
|
|
2719
|
+
readonly molecule_writeSdf: (a: number, b: number, c: number, d: any) => [number, number];
|
|
2720
|
+
readonly molecule_writeSdfFiles: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
|
|
1454
2721
|
readonly molecule_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
|
|
1455
2722
|
readonly molecule_writeSdfWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
1456
|
-
readonly molecule_writeXyz: (a: number, b: number, c: number) => [number, number];
|
|
2723
|
+
readonly molecule_writeXyz: (a: number, b: number, c: number, d: any) => [number, number];
|
|
1457
2724
|
readonly molecule_writeXyzWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
1458
2725
|
readonly moleculebatch_errorMode: (a: number) => number;
|
|
1459
2726
|
readonly moleculebatch_errors: (a: number) => [number, number];
|
|
1460
2727
|
readonly moleculebatch_fromDatasetIndices: (a: any, b: any, c: any) => [number, number, number];
|
|
1461
2728
|
readonly moleculebatch_fromRecords: (a: any, b: number) => [number, number, number];
|
|
1462
|
-
readonly moleculebatch_fromSdfRecords: (a: number, b: number) => [number, number, number];
|
|
2729
|
+
readonly moleculebatch_fromSdfRecords: (a: number, b: number, c: any) => [number, number, number];
|
|
1463
2730
|
readonly moleculebatch_fromSdfRecordsWithParams: (a: number, b: number, c: any, d: any, e: any) => [number, number, number];
|
|
1464
|
-
readonly moleculebatch_fromSmilesList: (a: any) => [number, number, number];
|
|
2731
|
+
readonly moleculebatch_fromSmilesList: (a: any, b: any, c: any) => [number, number, number];
|
|
1465
2732
|
readonly moleculebatch_fromSmilesListWithParams: (a: any, b: number, c: number) => [number, number, number];
|
|
1466
2733
|
readonly moleculebatch_get: (a: number, b: any) => [number, number, number];
|
|
1467
2734
|
readonly moleculebatch_invalidCount: (a: number) => number;
|
|
@@ -1470,29 +2737,71 @@ export interface InitOutput {
|
|
|
1470
2737
|
readonly moleculebatch_len: (a: number) => number;
|
|
1471
2738
|
readonly moleculebatch_parallelJobs: (a: number) => any;
|
|
1472
2739
|
readonly moleculebatch_progressBar: (a: number) => any;
|
|
1473
|
-
readonly moleculebatch_readSdf: (a: number, b: number) => [number, number, number];
|
|
2740
|
+
readonly moleculebatch_readSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
1474
2741
|
readonly moleculebatch_readSdfWithParams: (a: number, b: number, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
1475
2742
|
readonly moleculebatch_records: (a: number) => [number, number];
|
|
1476
|
-
readonly moleculebatch_sanitize: (a: number) => [number, number, number];
|
|
2743
|
+
readonly moleculebatch_sanitize: (a: number, b: any, c: any) => [number, number, number];
|
|
1477
2744
|
readonly moleculebatch_sanitizeWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
1478
2745
|
readonly moleculebatch_toList: (a: number) => any;
|
|
1479
|
-
readonly moleculebatch_toSmilesList: (a: number) => [number, number, number];
|
|
2746
|
+
readonly moleculebatch_toSmilesList: (a: number, b: any, c: any) => [number, number, number];
|
|
1480
2747
|
readonly moleculebatch_toSmilesListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
1481
2748
|
readonly moleculebatch_validCount: (a: number) => number;
|
|
1482
2749
|
readonly moleculebatch_validMask: (a: number) => any;
|
|
1483
|
-
readonly moleculebatch_withHydrogens: (a: number) => [number, number, number];
|
|
2750
|
+
readonly moleculebatch_withHydrogens: (a: number, b: any, c: any) => [number, number, number];
|
|
1484
2751
|
readonly moleculebatch_withHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
1485
|
-
readonly moleculebatch_withKekulizedBonds: (a: number) => [number, number, number];
|
|
2752
|
+
readonly moleculebatch_withKekulizedBonds: (a: number, b: any, c: any) => [number, number, number];
|
|
1486
2753
|
readonly moleculebatch_withKekulizedBondsWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
1487
2754
|
readonly moleculebatch_withParallelJobs: (a: number, b: any) => [number, number, number];
|
|
1488
2755
|
readonly moleculebatch_withProgressBar: (a: number, b: any) => [number, number, number];
|
|
1489
2756
|
readonly moleculebatch_withValidRecords: (a: number) => number;
|
|
1490
|
-
readonly moleculebatch_withoutHydrogens: (a: number) => [number, number, number];
|
|
2757
|
+
readonly moleculebatch_withoutHydrogens: (a: number, b: any, c: any) => [number, number, number];
|
|
1491
2758
|
readonly moleculebatch_withoutHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
1492
|
-
readonly moleculebatch_writeSdf: (a: number, b: number, c: number) => [number, number, number];
|
|
1493
|
-
readonly moleculebatch_writeSdfFiles: (a: number, b: number, c: number) => [number, number, number];
|
|
2759
|
+
readonly moleculebatch_writeSdf: (a: number, b: number, c: number, d: any) => [number, number, number];
|
|
2760
|
+
readonly moleculebatch_writeSdfFiles: (a: number, b: number, c: number, d: any) => [number, number, number];
|
|
1494
2761
|
readonly moleculebatch_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any, f: any) => [number, number, number];
|
|
1495
2762
|
readonly moleculebatch_writeSdfWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number];
|
|
2763
|
+
readonly moleculebuilder_add2dConformer: (a: number, b: any) => [number, number, number];
|
|
2764
|
+
readonly moleculebuilder_add3dConformer: (a: number, b: any) => [number, number, number];
|
|
2765
|
+
readonly moleculebuilder_addAtom: (a: number, b: number) => number;
|
|
2766
|
+
readonly moleculebuilder_addBond: (a: number, b: number) => [number, number, number];
|
|
2767
|
+
readonly moleculebuilder_addStereoGroup: (a: number, b: number) => [number, number, number];
|
|
2768
|
+
readonly moleculebuilder_addSubstanceGroup: (a: number, b: number) => [number, number, number];
|
|
2769
|
+
readonly moleculebuilder_atoms: (a: number) => any;
|
|
2770
|
+
readonly moleculebuilder_bondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
|
|
2771
|
+
readonly moleculebuilder_bonds: (a: number) => any;
|
|
2772
|
+
readonly moleculebuilder_build: (a: number) => [number, number, number];
|
|
2773
|
+
readonly moleculebuilder_coordinates: (a: number) => number;
|
|
2774
|
+
readonly moleculebuilder_degree: (a: number, b: any) => [number, number, number];
|
|
2775
|
+
readonly moleculebuilder_fromParts: (a: number, b: number, c: number) => number;
|
|
2776
|
+
readonly moleculebuilder_neighborBonds: (a: number, b: any) => [number, number, number];
|
|
2777
|
+
readonly moleculebuilder_new: () => number;
|
|
2778
|
+
readonly moleculebuilder_properties: (a: number) => number;
|
|
2779
|
+
readonly moleculebuilder_removeBondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
|
|
2780
|
+
readonly moleculebuilder_set2dCoordinates: (a: number, b: any) => [number, number];
|
|
2781
|
+
readonly moleculebuilder_setAtomFormalCharge: (a: number, b: any, c: any) => [number, number];
|
|
2782
|
+
readonly moleculebuilder_setBondOrder: (a: number, b: any, c: any) => [number, number];
|
|
2783
|
+
readonly moleculebuilder_stereoGroups: (a: number) => any;
|
|
2784
|
+
readonly moleculebuilder_substanceGroups: (a: number) => any;
|
|
2785
|
+
readonly moleculebuilder_withName: (a: number, b: number, c: number) => number;
|
|
2786
|
+
readonly moleculebuilder_withProperties: (a: number, b: number) => number;
|
|
2787
|
+
readonly moleculebuilder_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
2788
|
+
readonly moleculebuilder_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => number;
|
|
2789
|
+
readonly moleculeopspec_access: (a: number) => [number, number, number];
|
|
2790
|
+
readonly moleculeopspec_autoRemap: (a: number) => number;
|
|
2791
|
+
readonly moleculeopspec_cipState: (a: number) => [number, number];
|
|
2792
|
+
readonly moleculeopspec_derivedEffects: (a: number) => [number, number, number];
|
|
2793
|
+
readonly moleculeopspec_domain: (a: number) => [number, number];
|
|
2794
|
+
readonly moleculeopspec_implFn: (a: number) => [number, number];
|
|
2795
|
+
readonly moleculeopspec_ioRoundtrip: (a: number) => number;
|
|
2796
|
+
readonly moleculeopspec_kind: (a: number) => [number, number];
|
|
2797
|
+
readonly moleculeopspec_mayMutate: (a: number) => number;
|
|
2798
|
+
readonly moleculeopspec_method: (a: number) => [number, number];
|
|
2799
|
+
readonly moleculeopspec_output: (a: number) => [number, number];
|
|
2800
|
+
readonly moleculeopspec_parity: (a: number) => number;
|
|
2801
|
+
readonly moleculeopspec_requiresMapping: (a: number) => [number, number];
|
|
2802
|
+
readonly moleculeopspec_resultType: (a: number) => [number, number];
|
|
2803
|
+
readonly moleculeopspec_semanticPreconditions: (a: number) => number;
|
|
2804
|
+
readonly moleculeopspec_status: (a: number) => number;
|
|
1496
2805
|
readonly moleculeproperties_computedPropNames: (a: number) => [number, number, number];
|
|
1497
2806
|
readonly moleculeproperties_isPropComputed: (a: number, b: number, c: number) => [number, number, number];
|
|
1498
2807
|
readonly moleculeproperties_name: (a: number) => [number, number, number];
|
|
@@ -1511,6 +2820,46 @@ export interface InitOutput {
|
|
|
1511
2820
|
readonly molwriteerror_threeD: (a: number) => any;
|
|
1512
2821
|
readonly molwriteerror_twoD: (a: number) => any;
|
|
1513
2822
|
readonly molwriteerror_valueDetail: (a: number) => any;
|
|
2823
|
+
readonly operationInvariant: (a: number, b: number) => any;
|
|
2824
|
+
readonly operationInvariantMatrix: () => any;
|
|
2825
|
+
readonly operationParity: (a: number, b: number) => any;
|
|
2826
|
+
readonly operationSpec: (a: number, b: number) => any;
|
|
2827
|
+
readonly operationSpecs: () => any;
|
|
2828
|
+
readonly operationerror_cause: (a: number) => [number, number, number];
|
|
2829
|
+
readonly operationerror_domain: (a: number) => [number, number];
|
|
2830
|
+
readonly operationerror_kind: (a: number) => [number, number];
|
|
2831
|
+
readonly operationerror_message: (a: number) => [number, number];
|
|
2832
|
+
readonly operationinvariantentry_operation: (a: number) => number;
|
|
2833
|
+
readonly operationinvariantentry_profile: (a: number) => [number, number];
|
|
2834
|
+
readonly parityMatrix: () => any;
|
|
2835
|
+
readonly paritymatrixentry_feature: (a: number) => number;
|
|
2836
|
+
readonly paritymatrixentry_operation: (a: number) => number;
|
|
2837
|
+
readonly paritymatrixentry_profile: (a: number) => [number, number];
|
|
2838
|
+
readonly paritymatrixentry_rdkitVersion: (a: number) => any;
|
|
2839
|
+
readonly potentialstereocenter_index: (a: number) => number;
|
|
2840
|
+
readonly potentialstereocenter_kind: (a: number) => [number, number];
|
|
2841
|
+
readonly potentialstereoerror_cause: (a: number) => [number, number, number];
|
|
2842
|
+
readonly potentialstereoerror_domain: (a: number) => [number, number];
|
|
2843
|
+
readonly potentialstereoerror_kind: (a: number) => [number, number];
|
|
2844
|
+
readonly potentialstereoerror_message: (a: number) => [number, number];
|
|
2845
|
+
readonly potentialstereoinfo_centeredOn: (a: number) => number;
|
|
2846
|
+
readonly potentialstereoinfo_controllingAtoms: (a: number) => any;
|
|
2847
|
+
readonly potentialstereoinfo_descriptor: (a: number) => number;
|
|
2848
|
+
readonly potentialstereoinfo_permutation: (a: number) => number;
|
|
2849
|
+
readonly potentialstereoinfo_specified: (a: number) => number;
|
|
2850
|
+
readonly potentialstereoinfo_stereoType: (a: number) => number;
|
|
2851
|
+
readonly potentialstereoparams_allowNontetrahedral: (a: number) => number;
|
|
2852
|
+
readonly potentialstereoparams_clean: (a: number) => number;
|
|
2853
|
+
readonly potentialstereoparams_flagPossible: (a: number) => number;
|
|
2854
|
+
readonly potentialstereoparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
2855
|
+
readonly potentialstereoparams_set_allowNontetrahedral: (a: number, b: any) => [number, number];
|
|
2856
|
+
readonly potentialstereoparams_set_clean: (a: number, b: any) => [number, number];
|
|
2857
|
+
readonly potentialstereoparams_set_flagPossible: (a: number, b: any) => [number, number];
|
|
2858
|
+
readonly potentialstereoresult_atomRanks: (a: number) => any;
|
|
2859
|
+
readonly potentialstereoresult_cleanedMolecule: (a: number) => any;
|
|
2860
|
+
readonly potentialstereoresult_ringRelations: (a: number) => any;
|
|
2861
|
+
readonly potentialstereoresult_stereo: (a: number) => any;
|
|
2862
|
+
readonly propertyValueToText: (a: any) => [number, number, number, number];
|
|
1514
2863
|
readonly propertystringerror_cause: (a: number) => any;
|
|
1515
2864
|
readonly propertystringerror_domain: (a: number) => [number, number];
|
|
1516
2865
|
readonly propertystringerror_kind: (a: number) => number;
|
|
@@ -1532,6 +2881,15 @@ export interface InitOutput {
|
|
|
1532
2881
|
readonly querygraph_name: (a: number) => [number, number, number];
|
|
1533
2882
|
readonly querygraph_numAtoms: (a: number) => number;
|
|
1534
2883
|
readonly querygraph_numBonds: (a: number) => number;
|
|
2884
|
+
readonly randomsmileswriteparams_allBondsExplicit: (a: number) => number;
|
|
2885
|
+
readonly randomsmileswriteparams_allHydrogensExplicit: (a: number) => number;
|
|
2886
|
+
readonly randomsmileswriteparams_isomericSmiles: (a: number) => number;
|
|
2887
|
+
readonly randomsmileswriteparams_kekule: (a: number) => number;
|
|
2888
|
+
readonly randomsmileswriteparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
2889
|
+
readonly randomsmileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
|
|
2890
|
+
readonly randomsmileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
|
|
2891
|
+
readonly randomsmileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
|
|
2892
|
+
readonly randomsmileswriteparams_set_kekule: (a: number, b: any) => [number, number];
|
|
1535
2893
|
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];
|
|
1536
2894
|
readonly removehsparams_removeAndTrackIsotopes: (a: number) => number;
|
|
1537
2895
|
readonly removehsparams_removeDefiningBondStereo: (a: number) => number;
|
|
@@ -1548,11 +2906,36 @@ export interface InitOutput {
|
|
|
1548
2906
|
readonly removehsparams_removeWithQuery: (a: number) => number;
|
|
1549
2907
|
readonly removehsparams_removeWithWedgedBond: (a: number) => number;
|
|
1550
2908
|
readonly removehsparams_sanitize: (a: number) => number;
|
|
2909
|
+
readonly removehsparams_set_removeAndTrackIsotopes: (a: number, b: any) => [number, number];
|
|
2910
|
+
readonly removehsparams_set_removeDefiningBondStereo: (a: number, b: any) => [number, number];
|
|
2911
|
+
readonly removehsparams_set_removeDegreeZero: (a: number, b: any) => [number, number];
|
|
2912
|
+
readonly removehsparams_set_removeDummyNeighbors: (a: number, b: any) => [number, number];
|
|
2913
|
+
readonly removehsparams_set_removeHigherDegrees: (a: number, b: any) => [number, number];
|
|
2914
|
+
readonly removehsparams_set_removeHydrides: (a: number, b: any) => [number, number];
|
|
2915
|
+
readonly removehsparams_set_removeInSgroups: (a: number, b: any) => [number, number];
|
|
2916
|
+
readonly removehsparams_set_removeIsotopes: (a: number, b: any) => [number, number];
|
|
2917
|
+
readonly removehsparams_set_removeMapped: (a: number, b: any) => [number, number];
|
|
2918
|
+
readonly removehsparams_set_removeNonimplicit: (a: number, b: any) => [number, number];
|
|
2919
|
+
readonly removehsparams_set_removeNontetrahedralNeighbors: (a: number, b: any) => [number, number];
|
|
2920
|
+
readonly removehsparams_set_removeOnlyHNeighbors: (a: number, b: any) => [number, number];
|
|
2921
|
+
readonly removehsparams_set_removeWithQuery: (a: number, b: any) => [number, number];
|
|
2922
|
+
readonly removehsparams_set_removeWithWedgedBond: (a: number, b: any) => [number, number];
|
|
2923
|
+
readonly removehsparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
2924
|
+
readonly removehsparams_set_showWarnings: (a: number, b: any) => [number, number];
|
|
2925
|
+
readonly removehsparams_set_updateExplicitCount: (a: number, b: any) => [number, number];
|
|
1551
2926
|
readonly removehsparams_showWarnings: (a: number) => number;
|
|
1552
2927
|
readonly removehsparams_updateExplicitCount: (a: number) => number;
|
|
2928
|
+
readonly replace3dcoordinatesparams_conformerId: (a: number) => number;
|
|
2929
|
+
readonly replace3dcoordinatesparams_new: (a: any) => [number, number, number];
|
|
2930
|
+
readonly replace3dcoordinatesparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
1553
2931
|
readonly ringsearchparams_includeDativeBonds: (a: number) => number;
|
|
1554
2932
|
readonly ringsearchparams_includeHydrogenBonds: (a: number) => number;
|
|
1555
2933
|
readonly ringsearchparams_new: (a: any, b: any) => [number, number, number];
|
|
2934
|
+
readonly ringsearchparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
|
|
2935
|
+
readonly ringsearchparams_set_includeHydrogenBonds: (a: number, b: any) => [number, number];
|
|
2936
|
+
readonly ringstereorelation_atom: (a: number) => number;
|
|
2937
|
+
readonly ringstereorelation_other: (a: number) => number;
|
|
2938
|
+
readonly ringstereorelation_sameOrientation: (a: number) => number;
|
|
1556
2939
|
readonly sanitizeerror_bits: (a: number) => any;
|
|
1557
2940
|
readonly sanitizeerror_cause: (a: number) => [number, number, number];
|
|
1558
2941
|
readonly sanitizeerror_domain: (a: number) => [number, number];
|
|
@@ -1582,6 +2965,7 @@ export interface InitOutput {
|
|
|
1582
2965
|
readonly sanitizeoperations_or: (a: number, b: number) => number;
|
|
1583
2966
|
readonly sanitizeparams_new: (a: any) => [number, number, number];
|
|
1584
2967
|
readonly sanitizeparams_operations: (a: number) => number;
|
|
2968
|
+
readonly sanitizeparams_set_operations: (a: number, b: any) => [number, number];
|
|
1585
2969
|
readonly sdfbatchiterator_next: (a: number) => [number, number, number];
|
|
1586
2970
|
readonly sdfbatchiterator_nextBatch: (a: number) => [number, number, number];
|
|
1587
2971
|
readonly sdfdataset_batches: (a: number, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
@@ -1589,10 +2973,10 @@ export interface InitOutput {
|
|
|
1589
2973
|
readonly sdfdataset_iter: (a: number) => any;
|
|
1590
2974
|
readonly sdfdataset_len: (a: number) => number;
|
|
1591
2975
|
readonly sdfdataset_metadata: (a: number, b: any) => [number, number, number];
|
|
1592
|
-
readonly sdfdataset_open: (a: number, b: number) => [number, number, number];
|
|
2976
|
+
readonly sdfdataset_open: (a: number, b: number, c: any) => [number, number, number];
|
|
1593
2977
|
readonly sdfdataset_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1594
2978
|
readonly sdfdataset_path: (a: number) => [number, number];
|
|
1595
|
-
readonly sdfdataset_record: (a: number, b: any) => [number, number, number];
|
|
2979
|
+
readonly sdfdataset_record: (a: number, b: any, c: any) => [number, number, number];
|
|
1596
2980
|
readonly sdfdataset_recordText: (a: number, b: any) => [number, number, number, number];
|
|
1597
2981
|
readonly sdfdataset_recordWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
1598
2982
|
readonly sdfdatasetiterator_next: (a: number) => [number, number, number];
|
|
@@ -1609,23 +2993,34 @@ export interface InitOutput {
|
|
|
1609
2993
|
readonly sdfpropertylist_target: (a: number) => number;
|
|
1610
2994
|
readonly sdfpropertylist_values: (a: number) => any;
|
|
1611
2995
|
readonly sdfreader_batches: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
1612
|
-
readonly sdfreader_open: (a: number, b: number) => [number, number, number];
|
|
2996
|
+
readonly sdfreader_open: (a: number, b: number, c: any) => [number, number, number];
|
|
1613
2997
|
readonly sdfreader_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1614
2998
|
readonly sdfreader_params: (a: number) => number;
|
|
1615
2999
|
readonly sdfreader_path: (a: number) => [number, number];
|
|
1616
3000
|
readonly sdfreaderbatchiterator_next: (a: number) => [number, number, number];
|
|
1617
3001
|
readonly sdfreaderbatchiterator_nextBatch: (a: number) => [number, number, number];
|
|
3002
|
+
readonly sdfreaderror_cause: (a: number) => any;
|
|
3003
|
+
readonly sdfreaderror_context: (a: number) => any;
|
|
3004
|
+
readonly sdfreaderror_domain: (a: number) => [number, number];
|
|
3005
|
+
readonly sdfreaderror_kind: (a: number) => [number, number];
|
|
3006
|
+
readonly sdfreaderror_message: (a: number) => [number, number];
|
|
1618
3007
|
readonly sdfreadparams_coordinateMode: (a: number) => number;
|
|
1619
3008
|
readonly sdfreadparams_expandAttachmentPoints: (a: number) => number;
|
|
1620
3009
|
readonly sdfreadparams_new: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
1621
3010
|
readonly sdfreadparams_processPropertyLists: (a: number) => number;
|
|
1622
3011
|
readonly sdfreadparams_removeHs: (a: number) => number;
|
|
1623
3012
|
readonly sdfreadparams_sanitize: (a: number) => number;
|
|
3013
|
+
readonly sdfreadparams_set_coordinateMode: (a: number, b: any) => [number, number];
|
|
3014
|
+
readonly sdfreadparams_set_expandAttachmentPoints: (a: number, b: any) => [number, number];
|
|
3015
|
+
readonly sdfreadparams_set_processPropertyLists: (a: number, b: any) => [number, number];
|
|
3016
|
+
readonly sdfreadparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
3017
|
+
readonly sdfreadparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
3018
|
+
readonly sdfreadparams_set_strictParsing: (a: number, b: any) => [number, number];
|
|
1624
3019
|
readonly sdfreadparams_strictParsing: (a: number) => number;
|
|
1625
3020
|
readonly sdfrecord_dataField: (a: number, b: number, c: number) => [number, number, number];
|
|
1626
3021
|
readonly sdfrecord_dataFields: (a: number) => [number, number, number];
|
|
1627
3022
|
readonly sdfrecord_fromQueryGraph: (a: any, b: any) => [number, number, number];
|
|
1628
|
-
readonly sdfrecord_fromSdf: (a: number, b: number) => [number, number, number];
|
|
3023
|
+
readonly sdfrecord_fromSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
1629
3024
|
readonly sdfrecord_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1630
3025
|
readonly sdfrecord_graph: (a: number) => number;
|
|
1631
3026
|
readonly sdfrecord_index: (a: number) => number;
|
|
@@ -1635,9 +3030,9 @@ export interface InitOutput {
|
|
|
1635
3030
|
readonly sdfrecord_sourceCoordinateDim: (a: number) => any;
|
|
1636
3031
|
readonly sdfrecord_substanceGroups: (a: number) => any;
|
|
1637
3032
|
readonly sdfrecord_title: (a: number) => [number, number, number];
|
|
1638
|
-
readonly sdfrecord_toMol: (a: number) => [number, number, number, number];
|
|
3033
|
+
readonly sdfrecord_toMol: (a: number, b: any) => [number, number, number, number];
|
|
1639
3034
|
readonly sdfrecord_toMolWithParams: (a: number, b: any) => [number, number, number, number];
|
|
1640
|
-
readonly sdfrecord_toSdf: (a: number) => [number, number, number, number];
|
|
3035
|
+
readonly sdfrecord_toSdf: (a: number, b: any) => [number, number, number, number];
|
|
1641
3036
|
readonly sdfrecord_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
|
|
1642
3037
|
readonly sdfrecordmetadata_byteLen: (a: number) => bigint;
|
|
1643
3038
|
readonly sdfrecordmetadata_byteOffset: (a: number) => bigint;
|
|
@@ -1650,7 +3045,7 @@ export interface InitOutput {
|
|
|
1650
3045
|
readonly sdfrecordstream_isEnd: (a: number) => number;
|
|
1651
3046
|
readonly sdfrecordstream_linesConsumed: (a: number) => number;
|
|
1652
3047
|
readonly sdfrecordstream_nextRecord: (a: number) => [number, number, number];
|
|
1653
|
-
readonly sdfrecordstream_open: (a: number, b: number) => [number, number, number];
|
|
3048
|
+
readonly sdfrecordstream_open: (a: number, b: number, c: any) => [number, number, number];
|
|
1654
3049
|
readonly sdfrecordstream_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
1655
3050
|
readonly sdfrecordstream_recordsConsumed: (a: number) => number;
|
|
1656
3051
|
readonly sgroupbracket_new: (a: any) => [number, number, number];
|
|
@@ -1670,8 +3065,25 @@ export interface InitOutput {
|
|
|
1670
3065
|
readonly smilesparseparams_removeHs: (a: number) => number;
|
|
1671
3066
|
readonly smilesparseparams_replacements: (a: number) => any;
|
|
1672
3067
|
readonly smilesparseparams_sanitize: (a: number) => number;
|
|
3068
|
+
readonly smilesparseparams_set_allowCxsmiles: (a: number, b: any) => [number, number];
|
|
3069
|
+
readonly smilesparseparams_set_debugParse: (a: number, b: any) => [number, number];
|
|
3070
|
+
readonly smilesparseparams_set_parseName: (a: number, b: any) => [number, number];
|
|
3071
|
+
readonly smilesparseparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
3072
|
+
readonly smilesparseparams_set_replacements: (a: number, b: any) => [number, number];
|
|
3073
|
+
readonly smilesparseparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
3074
|
+
readonly smilesparseparams_set_skipCleanup: (a: number, b: any) => [number, number];
|
|
3075
|
+
readonly smilesparseparams_set_strictCxsmiles: (a: number, b: any) => [number, number];
|
|
1673
3076
|
readonly smilesparseparams_skipCleanup: (a: number) => number;
|
|
1674
3077
|
readonly smilesparseparams_strictCxsmiles: (a: number) => number;
|
|
3078
|
+
readonly smilesstereoerror_actual: (a: number) => any;
|
|
3079
|
+
readonly smilesstereoerror_cause: (a: number) => [number, number, number];
|
|
3080
|
+
readonly smilesstereoerror_dimension: (a: number) => any;
|
|
3081
|
+
readonly smilesstereoerror_domain: (a: number) => [number, number];
|
|
3082
|
+
readonly smilesstereoerror_expected: (a: number) => any;
|
|
3083
|
+
readonly smilesstereoerror_field: (a: number) => any;
|
|
3084
|
+
readonly smilesstereoerror_id: (a: number) => any;
|
|
3085
|
+
readonly smilesstereoerror_kind: (a: number) => [number, number];
|
|
3086
|
+
readonly smilesstereoerror_message: (a: number) => [number, number];
|
|
1675
3087
|
readonly smileswriteerror_cause: (a: number) => any;
|
|
1676
3088
|
readonly smileswriteerror_domain: (a: number) => [number, number];
|
|
1677
3089
|
readonly smileswriteerror_kind: (a: number) => [number, number];
|
|
@@ -1686,10 +3098,32 @@ export interface InitOutput {
|
|
|
1686
3098
|
readonly smileswriteparams_kekule: (a: number) => number;
|
|
1687
3099
|
readonly smileswriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any) => [number, number, number];
|
|
1688
3100
|
readonly smileswriteparams_rootedAtAtom: (a: number) => any;
|
|
3101
|
+
readonly smileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
|
|
3102
|
+
readonly smileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
|
|
3103
|
+
readonly smileswriteparams_set_canonical: (a: number, b: any) => [number, number];
|
|
3104
|
+
readonly smileswriteparams_set_cleanStereo: (a: number, b: any) => [number, number];
|
|
3105
|
+
readonly smileswriteparams_set_ignoreAtomMapNumbers: (a: number, b: any) => [number, number];
|
|
3106
|
+
readonly smileswriteparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
|
|
3107
|
+
readonly smileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
|
|
3108
|
+
readonly smileswriteparams_set_kekule: (a: number, b: any) => [number, number];
|
|
3109
|
+
readonly smileswriteparams_set_rootedAtAtom: (a: number, b: any) => [number, number];
|
|
3110
|
+
readonly stereoerror_cause: (a: number) => [number, number, number];
|
|
3111
|
+
readonly stereoerror_domain: (a: number) => [number, number];
|
|
3112
|
+
readonly stereoerror_kind: (a: number) => [number, number];
|
|
3113
|
+
readonly stereoerror_message: (a: number) => [number, number];
|
|
3114
|
+
readonly stereogroup_atoms: (a: number) => any;
|
|
3115
|
+
readonly stereogroup_bonds: (a: number) => any;
|
|
3116
|
+
readonly stereogroup_kind: (a: number) => number;
|
|
3117
|
+
readonly stereogroup_new: (a: any, b: any, c: any) => [number, number, number];
|
|
1689
3118
|
readonly stereoreaderror_cause: (a: number) => any;
|
|
1690
3119
|
readonly stereoreaderror_domain: (a: number) => [number, number];
|
|
1691
3120
|
readonly stereoreaderror_kind: (a: number) => [number, number];
|
|
1692
3121
|
readonly stereoreaderror_message: (a: number) => [number, number];
|
|
3122
|
+
readonly structuretagparams_conformerId: (a: number) => number;
|
|
3123
|
+
readonly structuretagparams_new: (a: any, b: any) => [number, number, number];
|
|
3124
|
+
readonly structuretagparams_replaceExistingTags: (a: number) => number;
|
|
3125
|
+
readonly structuretagparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3126
|
+
readonly structuretagparams_set_replaceExistingTags: (a: number, b: any) => [number, number];
|
|
1693
3127
|
readonly substancegroup_crossingBondCorrespondence: (a: number) => any;
|
|
1694
3128
|
readonly substancegroup_cstates: (a: number) => any;
|
|
1695
3129
|
readonly substancegroup_display: (a: number) => any;
|
|
@@ -1716,6 +3150,33 @@ export interface InitOutput {
|
|
|
1716
3150
|
readonly substancegroupkind_Superatom: () => number;
|
|
1717
3151
|
readonly substancegroupkind_equals: (a: number, b: number) => number;
|
|
1718
3152
|
readonly substancegroupkind_genericValue: (a: number) => [number, number, number];
|
|
3153
|
+
readonly supportMatrix: () => any;
|
|
3154
|
+
readonly supportmatrixentry_feature: (a: number) => number;
|
|
3155
|
+
readonly supportmatrixentry_operation: (a: number) => any;
|
|
3156
|
+
readonly templateattachment_label: (a: number) => [number, number];
|
|
3157
|
+
readonly templateattachment_new: (a: any, b: number, c: number) => [number, number, number];
|
|
3158
|
+
readonly templateattachment_target: (a: number) => number;
|
|
3159
|
+
readonly templateattachmentorder_entries: (a: number) => [number, number];
|
|
3160
|
+
readonly templateattachmentorder_new: (a: any) => [number, number, number];
|
|
3161
|
+
readonly templateattachmentordererror_atomCount: (a: number) => any;
|
|
3162
|
+
readonly templateattachmentordererror_duplicatePosition: (a: number) => any;
|
|
3163
|
+
readonly templateattachmentordererror_firstPosition: (a: number) => any;
|
|
3164
|
+
readonly templateattachmentordererror_kind: (a: number) => [number, number];
|
|
3165
|
+
readonly templateattachmentordererror_label: (a: number) => any;
|
|
3166
|
+
readonly templateattachmentordererror_mappingLen: (a: number) => any;
|
|
3167
|
+
readonly templateattachmentordererror_message: (a: number) => [number, number];
|
|
3168
|
+
readonly templateattachmentordererror_position: (a: number) => any;
|
|
3169
|
+
readonly templateattachmentordererror_target: (a: number) => any;
|
|
3170
|
+
readonly tetrahedralstereo_center: (a: number) => number;
|
|
3171
|
+
readonly tetrahedralstereo_ligands: (a: number) => any;
|
|
3172
|
+
readonly topologyblock_atoms: (a: number) => any;
|
|
3173
|
+
readonly topologyblock_bonds: (a: number) => any;
|
|
3174
|
+
readonly topologyblock_stereoGroups: (a: number) => any;
|
|
3175
|
+
readonly topologyblock_substanceGroups: (a: number) => any;
|
|
3176
|
+
readonly transformerror_cause: (a: number) => [number, number, number];
|
|
3177
|
+
readonly transformerror_domain: (a: number) => [number, number];
|
|
3178
|
+
readonly transformerror_kind: (a: number) => [number, number];
|
|
3179
|
+
readonly transformerror_message: (a: number) => [number, number];
|
|
1719
3180
|
readonly valenceerror_atom: (a: number) => [number, number, number];
|
|
1720
3181
|
readonly valenceerror_atomCount: (a: number) => [number, number, number];
|
|
1721
3182
|
readonly valenceerror_atomicNumber: (a: number) => [number, number, number];
|
|
@@ -1742,6 +3203,8 @@ export interface InitOutput {
|
|
|
1742
3203
|
readonly valenceerror_value: (a: number) => [number, number, number];
|
|
1743
3204
|
readonly valenceparams_model: (a: number) => number;
|
|
1744
3205
|
readonly valenceparams_new: (a: any, b: any) => [number, number, number];
|
|
3206
|
+
readonly valenceparams_set_model: (a: number, b: any) => [number, number];
|
|
3207
|
+
readonly valenceparams_set_strict: (a: number, b: any) => [number, number];
|
|
1745
3208
|
readonly valenceparams_strict: (a: number) => number;
|
|
1746
3209
|
readonly version: () => [number, number];
|
|
1747
3210
|
readonly xyzreaderror_cause: (a: number) => any;
|
|
@@ -1758,26 +3221,56 @@ export interface InitOutput {
|
|
|
1758
3221
|
readonly xyzwriteparams_conformerId: (a: number) => any;
|
|
1759
3222
|
readonly xyzwriteparams_new: (a: any, b: any) => [number, number, number];
|
|
1760
3223
|
readonly xyzwriteparams_precision: (a: number) => number;
|
|
1761
|
-
readonly
|
|
1762
|
-
readonly
|
|
1763
|
-
readonly
|
|
1764
|
-
readonly
|
|
1765
|
-
readonly
|
|
1766
|
-
readonly
|
|
1767
|
-
readonly
|
|
1768
|
-
readonly
|
|
1769
|
-
readonly
|
|
1770
|
-
readonly
|
|
1771
|
-
readonly
|
|
1772
|
-
readonly
|
|
1773
|
-
readonly
|
|
1774
|
-
readonly
|
|
1775
|
-
readonly
|
|
1776
|
-
readonly
|
|
1777
|
-
readonly
|
|
1778
|
-
readonly
|
|
1779
|
-
readonly
|
|
1780
|
-
readonly
|
|
3224
|
+
readonly xyzwriteparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3225
|
+
readonly xyzwriteparams_set_precision: (a: number, b: any) => [number, number];
|
|
3226
|
+
readonly wasm_bindgen__convert__closures________invoke__h041ac5624941c820: (a: number, b: number, c: number) => void;
|
|
3227
|
+
readonly wasm_bindgen__convert__closures________invoke__h17356b03f701c7ed: (a: number, b: number, c: number) => void;
|
|
3228
|
+
readonly wasm_bindgen__convert__closures________invoke__h199149965a7b00d0: (a: number, b: number, c: number) => void;
|
|
3229
|
+
readonly wasm_bindgen__convert__closures________invoke__h2030185edeab4119: (a: number, b: number, c: number) => void;
|
|
3230
|
+
readonly wasm_bindgen__convert__closures________invoke__h2030185edeab4119_439: (a: number, b: number, c: number) => void;
|
|
3231
|
+
readonly wasm_bindgen__convert__closures________invoke__h2030185edeab4119_528: (a: number, b: number, c: number) => void;
|
|
3232
|
+
readonly wasm_bindgen__convert__closures________invoke__h2030185edeab4119_857: (a: number, b: number, c: number) => void;
|
|
3233
|
+
readonly wasm_bindgen__convert__closures________invoke__h2030185edeab4119_859: (a: number, b: number, c: number) => void;
|
|
3234
|
+
readonly wasm_bindgen__convert__closures________invoke__h2030185edeab4119_917: (a: number, b: number, c: number) => void;
|
|
3235
|
+
readonly wasm_bindgen__convert__closures________invoke__h2034f5d62c3af59c: (a: number, b: number, c: number) => void;
|
|
3236
|
+
readonly wasm_bindgen__convert__closures________invoke__h2034f5d62c3af59c_944: (a: number, b: number, c: number) => void;
|
|
3237
|
+
readonly wasm_bindgen__convert__closures________invoke__h2034f5d62c3af59c_945: (a: number, b: number, c: number) => void;
|
|
3238
|
+
readonly wasm_bindgen__convert__closures________invoke__h25f77cfde9741188: (a: number, b: number, c: number) => void;
|
|
3239
|
+
readonly wasm_bindgen__convert__closures________invoke__h27b399cb0907d6e0: (a: number, b: number, c: number) => void;
|
|
3240
|
+
readonly wasm_bindgen__convert__closures________invoke__h29974995fc07e855: (a: number, b: number, c: number) => void;
|
|
3241
|
+
readonly wasm_bindgen__convert__closures________invoke__h29974995fc07e855_441: (a: number, b: number, c: number) => void;
|
|
3242
|
+
readonly wasm_bindgen__convert__closures________invoke__h29974995fc07e855_529: (a: number, b: number, c: number) => void;
|
|
3243
|
+
readonly wasm_bindgen__convert__closures________invoke__h29974995fc07e855_686: (a: number, b: number, c: number) => void;
|
|
3244
|
+
readonly wasm_bindgen__convert__closures________invoke__h29974995fc07e855_860: (a: number, b: number, c: number) => void;
|
|
3245
|
+
readonly wasm_bindgen__convert__closures________invoke__h29974995fc07e855_887: (a: number, b: number, c: number) => void;
|
|
3246
|
+
readonly wasm_bindgen__convert__closures________invoke__h2bfae6cc6287f397: (a: number, b: number, c: number) => void;
|
|
3247
|
+
readonly wasm_bindgen__convert__closures________invoke__h2fe9ddaffd8f73a2: (a: number, b: number, c: number) => void;
|
|
3248
|
+
readonly wasm_bindgen__convert__closures________invoke__h2fe9ddaffd8f73a2_438: (a: number, b: number, c: number) => void;
|
|
3249
|
+
readonly wasm_bindgen__convert__closures________invoke__h2fe9ddaffd8f73a2_440: (a: number, b: number, c: number) => void;
|
|
3250
|
+
readonly wasm_bindgen__convert__closures________invoke__h2fe9ddaffd8f73a2_762: (a: number, b: number, c: number) => void;
|
|
3251
|
+
readonly wasm_bindgen__convert__closures________invoke__h2fe9ddaffd8f73a2_775: (a: number, b: number, c: number) => void;
|
|
3252
|
+
readonly wasm_bindgen__convert__closures________invoke__h316a017402b7e37f: (a: number, b: number, c: number) => void;
|
|
3253
|
+
readonly wasm_bindgen__convert__closures________invoke__h31f5d0a2e632d21a: (a: number, b: number, c: number) => void;
|
|
3254
|
+
readonly wasm_bindgen__convert__closures________invoke__h4f4e8413ff407936: (a: number, b: number, c: number) => void;
|
|
3255
|
+
readonly wasm_bindgen__convert__closures________invoke__h62a6c444a28a1722: (a: number, b: number, c: number) => void;
|
|
3256
|
+
readonly wasm_bindgen__convert__closures________invoke__h62a6c444a28a1722_897: (a: number, b: number, c: number) => void;
|
|
3257
|
+
readonly wasm_bindgen__convert__closures________invoke__h62a6c444a28a1722_898: (a: number, b: number, c: number) => void;
|
|
3258
|
+
readonly wasm_bindgen__convert__closures________invoke__h6301bd1056d2a1b2: (a: number, b: number, c: number) => void;
|
|
3259
|
+
readonly wasm_bindgen__convert__closures________invoke__h643cba485b8edde4: (a: number, b: number, c: number) => void;
|
|
3260
|
+
readonly wasm_bindgen__convert__closures________invoke__h747a03697a341357: (a: number, b: number, c: number) => void;
|
|
3261
|
+
readonly wasm_bindgen__convert__closures________invoke__h747a03697a341357_275: (a: number, b: number, c: number) => void;
|
|
3262
|
+
readonly wasm_bindgen__convert__closures________invoke__h747a03697a341357_895: (a: number, b: number, c: number) => void;
|
|
3263
|
+
readonly wasm_bindgen__convert__closures________invoke__h747a03697a341357_896: (a: number, b: number, c: number) => void;
|
|
3264
|
+
readonly wasm_bindgen__convert__closures________invoke__h747a03697a341357_943: (a: number, b: number, c: number) => void;
|
|
3265
|
+
readonly wasm_bindgen__convert__closures________invoke__h747a03697a341357_946: (a: number, b: number, c: number) => void;
|
|
3266
|
+
readonly wasm_bindgen__convert__closures________invoke__h9176c75e5fea8006: (a: number, b: number, c: number) => void;
|
|
3267
|
+
readonly wasm_bindgen__convert__closures________invoke__ha5b58acb51da3f82: (a: number, b: number, c: number) => void;
|
|
3268
|
+
readonly wasm_bindgen__convert__closures________invoke__hd149408b1d7c8589: (a: number, b: number, c: number) => void;
|
|
3269
|
+
readonly wasm_bindgen__convert__closures________invoke__hd83dd081a1fa2068: (a: number, b: number, c: number) => void;
|
|
3270
|
+
readonly wasm_bindgen__convert__closures________invoke__hee2db61edd29c007: (a: number, b: number, c: number) => void;
|
|
3271
|
+
readonly wasm_bindgen__convert__closures________invoke__hf22a78f32c9b010a: (a: number, b: number, c: number) => void;
|
|
3272
|
+
readonly wasm_bindgen__convert__closures________invoke__hff0aa86e7f633133: (a: number, b: number, c: number) => void;
|
|
3273
|
+
readonly wasm_bindgen__convert__closures________invoke__hff8d8f3dfc48215c: (a: number, b: number, c: number) => void;
|
|
1781
3274
|
readonly __wbindgen_malloc: (a: number, b: number) => number;
|
|
1782
3275
|
readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
|
|
1783
3276
|
readonly __wbindgen_exn_store: (a: number) => void;
|
|
@@ -1810,3 +3303,20 @@ export function initSync(module: { module: SyncInitInput } | SyncInitInput): Ini
|
|
|
1810
3303
|
* @returns {Promise<InitOutput>}
|
|
1811
3304
|
*/
|
|
1812
3305
|
export default function __wbg_init (module_or_path?: { module_or_path: InitInput | Promise<InitInput> } | InitInput | Promise<InitInput>): Promise<InitOutput>;
|
|
3306
|
+
|
|
3307
|
+
/** Alias of `Molecule.fromSdf`. */
|
|
3308
|
+
export const molFromSdf: typeof Molecule.fromSdf;
|
|
3309
|
+
/** Alias of `Molecule.fromSmiles`. */
|
|
3310
|
+
export const molFromSmiles: typeof Molecule.fromSmiles;
|
|
3311
|
+
/** Alias of `Molecule.fromXyzBlock`. */
|
|
3312
|
+
export const molFromXyzBlock: typeof Molecule.fromXyzBlock;
|
|
3313
|
+
/** Alias of `Molecule.fromMol2`. */
|
|
3314
|
+
export const molFromMol2: typeof Molecule.fromMol2;
|
|
3315
|
+
/** Alias of `Molecule.fromMol`. */
|
|
3316
|
+
export const molFromMol: typeof Molecule.fromMol;
|
|
3317
|
+
/** Alias of `MoleculeBatch.fromSdfRecords`. */
|
|
3318
|
+
export const molsFromSdfRecords: typeof MoleculeBatch.fromSdfRecords;
|
|
3319
|
+
/** Alias of `MoleculeBatch.fromRecords`. */
|
|
3320
|
+
export const molsFromRecords: typeof MoleculeBatch.fromRecords;
|
|
3321
|
+
/** Alias of `MoleculeBatch.fromSmilesList`. */
|
|
3322
|
+
export const molsFromSmilesList: typeof MoleculeBatch.fromSmilesList;
|