@cosmol-studio/cosmolkit-core-3d 0.5.1-rc.3 → 0.6.0-dev.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +14 -234
- package/cosmolkit_wasm.d.ts +13636 -0
- package/cosmolkit_wasm.js +58717 -0
- package/cosmolkit_wasm_bg.wasm +0 -0
- package/cosmolkit_wasm_bg.wasm.d.ts +3767 -0
- package/package.json +15 -26
- package/snippets/cosmolkit-wasm-719223eb0886d669/src/readonly_map.js +26 -0
- package/snippets/package.json +1 -0
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline0.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline1.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline10.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline11.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline12.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline13.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline14.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline15.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline16.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline17.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline18.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline19.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline2.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline20.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline21.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline22.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline23.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline24.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline25.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline26.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline27.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline28.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline29.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline3.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline30.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline31.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline32.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline33.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline34.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline35.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline36.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline37.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline38.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline39.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline4.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline40.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline41.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline42.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline43.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline44.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline45.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline46.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline47.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline48.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline49.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline5.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline50.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline51.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline52.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline53.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline54.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline55.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline56.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline57.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline58.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline59.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline6.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline60.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline61.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline62.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline7.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline8.js +0 -1
- package/snippets/wasm-wasm-d9ca1d4d07779bac/inline9.js +0 -1
- package/wasm_wasm.d.ts +0 -4582
- package/wasm_wasm.js +0 -20663
- package/wasm_wasm_bg.wasm +0 -0
- package/wasm_wasm_bg.wasm.d.ts +0 -1665
package/wasm_wasm.d.ts
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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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277
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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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286
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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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|
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includeDativeBonds?: boolean;
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301
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includeHydrogenBonds?: boolean;
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}
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303
|
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304
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305
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export interface SanitizeParamsOptions {
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306
|
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operations?: SanitizeOperations | null;
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}
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308
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-
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309
|
-
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310
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export interface SdfBatchIterator extends IterableIterator<MoleculeBatch> {}
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311
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export interface SdfReaderBatchIterator extends IterableIterator<MoleculeBatch> {}
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export interface SdfDatasetIterator extends IterableIterator<SdfRecord> {}
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|
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315
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export interface SdfReadParamsOptions {
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316
|
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sanitize?: boolean;
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317
|
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removeHs?: boolean;
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318
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strictParsing?: boolean;
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319
|
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expandAttachmentPoints?: boolean;
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320
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processPropertyLists?: boolean;
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321
|
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coordinateMode?: SdfCoordinateMode;
|
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322
|
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}
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323
|
-
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324
|
-
|
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325
|
-
export interface SmilesParseParamsOptions {
|
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326
|
-
sanitize?: boolean;
|
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327
|
-
allowCxsmiles?: boolean;
|
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328
|
-
strictCxsmiles?: boolean;
|
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329
|
-
parseName?: boolean;
|
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330
|
-
removeHs?: boolean;
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331
|
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skipCleanup?: boolean;
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332
|
-
debugParse?: boolean;
|
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333
|
-
replacements?: Map<string, string> | Record<string, string> | null;
|
|
334
|
-
}
|
|
335
|
-
|
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336
|
-
|
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337
|
-
export interface SmilesWriteParamsOptions {
|
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338
|
-
isomericSmiles?: boolean;
|
|
339
|
-
kekule?: boolean;
|
|
340
|
-
canonical?: boolean;
|
|
341
|
-
cleanStereo?: boolean;
|
|
342
|
-
rootedAtAtom?: number | null;
|
|
343
|
-
allBondsExplicit?: boolean;
|
|
344
|
-
allHydrogensExplicit?: boolean;
|
|
345
|
-
includeDativeBonds?: boolean;
|
|
346
|
-
ignoreAtomMapNumbers?: boolean;
|
|
347
|
-
}
|
|
348
|
-
|
|
349
|
-
|
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350
|
-
export interface StructureTagParamsOptions {
|
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351
|
-
conformerId?: number;
|
|
352
|
-
replaceExistingTags?: boolean;
|
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353
|
-
}
|
|
354
|
-
|
|
355
|
-
|
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356
|
-
export interface UffConformerOptimizationParamsOptions {
|
|
357
|
-
numThreads?: number;
|
|
358
|
-
maxIterations?: number;
|
|
359
|
-
vdwThreshold?: number;
|
|
360
|
-
ignoreInterfragmentInteractions?: boolean;
|
|
361
|
-
}
|
|
362
|
-
|
|
363
|
-
|
|
364
|
-
export interface UffEvaluationParamsOptions {
|
|
365
|
-
vdwThreshold?: number;
|
|
366
|
-
conformerId?: number | null;
|
|
367
|
-
ignoreInterfragmentInteractions?: boolean;
|
|
368
|
-
}
|
|
369
|
-
|
|
370
|
-
|
|
371
|
-
export interface UffForceFieldParamsOptions {
|
|
372
|
-
conformerId?: number | null;
|
|
373
|
-
vdwThreshold?: number;
|
|
374
|
-
ignoreInterfragmentInteractions?: boolean;
|
|
375
|
-
}
|
|
376
|
-
|
|
377
|
-
|
|
378
|
-
export interface UffOptimizationParamsOptions {
|
|
379
|
-
maxIterations?: number;
|
|
380
|
-
vdwThreshold?: number;
|
|
381
|
-
conformerId?: number | null;
|
|
382
|
-
ignoreInterfragmentInteractions?: boolean;
|
|
383
|
-
}
|
|
384
|
-
|
|
385
|
-
|
|
386
|
-
export interface ValenceParamsOptions {
|
|
387
|
-
model?: ValenceModel;
|
|
388
|
-
strict?: boolean;
|
|
389
|
-
}
|
|
390
|
-
|
|
391
|
-
|
|
392
|
-
export interface XyzWriteParamsOptions {
|
|
393
|
-
conformerId?: number | null;
|
|
394
|
-
precision?: number;
|
|
395
|
-
}
|
|
396
|
-
|
|
397
|
-
|
|
398
|
-
|
|
399
|
-
export class AddHsParams {
|
|
400
|
-
free(): void;
|
|
401
|
-
[Symbol.dispose](): void;
|
|
402
|
-
constructor(explicit_only?: boolean, add_coords?: boolean, add_residue_info?: boolean, skip_queries?: boolean, only_on_atoms?: number[] | Uint32Array | null);
|
|
403
|
-
addCoords: boolean;
|
|
404
|
-
addResidueInfo: boolean;
|
|
405
|
-
explicitOnly: boolean;
|
|
406
|
-
get onlyOnAtoms(): number[] | null;
|
|
407
|
-
set onlyOnAtoms(value: number[] | Uint32Array | null);
|
|
408
|
-
skipQueries: boolean;
|
|
409
|
-
}
|
|
410
|
-
|
|
411
|
-
export class AlignmentAtomMap {
|
|
412
|
-
free(): void;
|
|
413
|
-
[Symbol.dispose](): void;
|
|
414
|
-
constructor(probe_atom: number, reference_atom: number);
|
|
415
|
-
static new(probe_atom: number, reference_atom: number): AlignmentAtomMap;
|
|
416
|
-
probeAtom: number;
|
|
417
|
-
referenceAtom: number;
|
|
418
|
-
}
|
|
419
|
-
|
|
420
|
-
export class AlignmentError {
|
|
421
|
-
private constructor();
|
|
422
|
-
free(): void;
|
|
423
|
-
[Symbol.dispose](): void;
|
|
424
|
-
readonly cause: any;
|
|
425
|
-
readonly domain: string;
|
|
426
|
-
readonly kind: string;
|
|
427
|
-
readonly message: string;
|
|
428
|
-
}
|
|
429
|
-
|
|
430
|
-
export class AlignmentParameters {
|
|
431
|
-
free(): void;
|
|
432
|
-
[Symbol.dispose](): void;
|
|
433
|
-
constructor(probe_conformer_id?: number, reference_conformer_id?: number, atom_map?: AlignmentAtomMap[] | null, weights?: number[] | Float64Array | null, reflect?: boolean, max_iterations?: number);
|
|
434
|
-
static new(probe_conformer_id?: number, reference_conformer_id?: number, atom_map?: AlignmentAtomMap[] | null, weights?: number[] | Float64Array | null, reflect?: boolean, max_iterations?: number): AlignmentParameters;
|
|
435
|
-
atomMap: AlignmentAtomMap[] | null;
|
|
436
|
-
maxIterations: number;
|
|
437
|
-
probeConformerId: number;
|
|
438
|
-
referenceConformerId: number;
|
|
439
|
-
reflect: boolean;
|
|
440
|
-
get weights(): number[] | null;
|
|
441
|
-
set weights(value: number[] | Float64Array | null);
|
|
442
|
-
}
|
|
443
|
-
|
|
444
|
-
export class AlignmentResult {
|
|
445
|
-
private constructor();
|
|
446
|
-
free(): void;
|
|
447
|
-
[Symbol.dispose](): void;
|
|
448
|
-
atomMap(): AlignmentAtomMap[];
|
|
449
|
-
rmsd(): number;
|
|
450
|
-
transform(): AlignmentTransform;
|
|
451
|
-
}
|
|
452
|
-
|
|
453
|
-
export class AlignmentTransform {
|
|
454
|
-
private constructor();
|
|
455
|
-
free(): void;
|
|
456
|
-
[Symbol.dispose](): void;
|
|
457
|
-
matrix(): number[][];
|
|
458
|
-
}
|
|
459
|
-
|
|
460
|
-
export class AllConformerRmsdParameters {
|
|
461
|
-
free(): void;
|
|
462
|
-
[Symbol.dispose](): void;
|
|
463
|
-
constructor(atom_maps?: AlignmentAtomMap[][] | null, weights?: number[] | Float64Array | null, max_matches?: number, symmetrize_conjugated_terminal_groups?: boolean, ignore_hydrogens?: boolean, num_threads?: number);
|
|
464
|
-
static new(atom_maps?: AlignmentAtomMap[][] | null, weights?: number[] | Float64Array | null, max_matches?: number, symmetrize_conjugated_terminal_groups?: boolean, ignore_hydrogens?: boolean, num_threads?: number): AllConformerRmsdParameters;
|
|
465
|
-
get atomMaps(): AlignmentAtomMap[][];
|
|
466
|
-
set atomMaps(value: AlignmentAtomMap[][] | null);
|
|
467
|
-
ignoreHydrogens: boolean;
|
|
468
|
-
maxMatches: number;
|
|
469
|
-
numThreads: number;
|
|
470
|
-
symmetrizeConjugatedTerminalGroups: boolean;
|
|
471
|
-
get weights(): number[] | null;
|
|
472
|
-
set weights(value: number[] | Float64Array | null);
|
|
473
|
-
}
|
|
474
|
-
|
|
475
|
-
export class AromaticityError {
|
|
476
|
-
private constructor();
|
|
477
|
-
free(): void;
|
|
478
|
-
[Symbol.dispose](): void;
|
|
479
|
-
readonly cause: any;
|
|
480
|
-
readonly domain: string;
|
|
481
|
-
readonly kind: string;
|
|
482
|
-
readonly message: string;
|
|
483
|
-
}
|
|
484
|
-
|
|
485
|
-
export enum AromaticityModel {
|
|
486
|
-
Rdkit = 0,
|
|
487
|
-
Simple = 1,
|
|
488
|
-
Mdl = 2,
|
|
489
|
-
Mmff94 = 3,
|
|
490
|
-
Custom = 4,
|
|
491
|
-
}
|
|
492
|
-
|
|
493
|
-
export class AromaticityParams {
|
|
494
|
-
free(): void;
|
|
495
|
-
[Symbol.dispose](): void;
|
|
496
|
-
constructor(model?: AromaticityModel | null);
|
|
497
|
-
get model(): AromaticityModel;
|
|
498
|
-
set model(value: AromaticityModel | null);
|
|
499
|
-
}
|
|
500
|
-
|
|
501
|
-
export class Atom {
|
|
502
|
-
private constructor();
|
|
503
|
-
free(): void;
|
|
504
|
-
[Symbol.dispose](): void;
|
|
505
|
-
atomMap(): number | null;
|
|
506
|
-
atomicNumber(): number;
|
|
507
|
-
chiralTagCode(): number;
|
|
508
|
-
chiralTagName(): string;
|
|
509
|
-
chiralTag(): ChiralTag;
|
|
510
|
-
cipDescriptor(): CipDescriptor | null;
|
|
511
|
-
cipNeighborOrder(): number[] | null;
|
|
512
|
-
cipRank(): number | null;
|
|
513
|
-
element(): Element;
|
|
514
|
-
explicitHydrogens(): number;
|
|
515
|
-
formalCharge(): number;
|
|
516
|
-
hybridization(): Hybridization;
|
|
517
|
-
id(): number;
|
|
518
|
-
isAromatic(): boolean;
|
|
519
|
-
isotope(): number | null;
|
|
520
|
-
noImplicit(): boolean;
|
|
521
|
-
radicalElectrons(): number;
|
|
522
|
-
templateAttachmentOrder(): TemplateAttachmentOrder | null;
|
|
523
|
-
}
|
|
524
|
-
|
|
525
|
-
export class AtomMetadata {
|
|
526
|
-
private constructor();
|
|
527
|
-
free(): void;
|
|
528
|
-
[Symbol.dispose](): void;
|
|
529
|
-
degree(): number;
|
|
530
|
-
explicitValence(): number;
|
|
531
|
-
implicitHydrogens(): number;
|
|
532
|
-
totalHydrogens(): number;
|
|
533
|
-
totalValence(): number;
|
|
534
|
-
}
|
|
535
|
-
|
|
536
|
-
export class AtomPositionParams {
|
|
537
|
-
free(): void;
|
|
538
|
-
[Symbol.dispose](): void;
|
|
539
|
-
constructor(conformer_id?: number | null);
|
|
540
|
-
conformerId: number | null;
|
|
541
|
-
}
|
|
542
|
-
|
|
543
|
-
export class AtomSpec {
|
|
544
|
-
free(): void;
|
|
545
|
-
[Symbol.dispose](): void;
|
|
546
|
-
constructor(element: Element);
|
|
547
|
-
withAtomMap(value: number): AtomSpec;
|
|
548
|
-
withExplicitHydrogens(value: number): AtomSpec;
|
|
549
|
-
withFormalCharge(value: number): AtomSpec;
|
|
550
|
-
withIsotope(value: number): AtomSpec;
|
|
551
|
-
withNoImplicit(value: boolean): AtomSpec;
|
|
552
|
-
}
|
|
553
|
-
|
|
554
|
-
export class BatchError {
|
|
555
|
-
private constructor();
|
|
556
|
-
free(): void;
|
|
557
|
-
[Symbol.dispose](): void;
|
|
558
|
-
asDict(): { index: number; operation: string; message: string };
|
|
559
|
-
cause(): Error | null;
|
|
560
|
-
index(): number;
|
|
561
|
-
message(): string;
|
|
562
|
-
operation(): string;
|
|
563
|
-
}
|
|
564
|
-
|
|
565
|
-
export enum BatchErrorMode {
|
|
566
|
-
Strict = 0,
|
|
567
|
-
KeepErrors = 1,
|
|
568
|
-
}
|
|
569
|
-
|
|
570
|
-
export class BatchExportParams {
|
|
571
|
-
free(): void;
|
|
572
|
-
[Symbol.dispose](): void;
|
|
573
|
-
constructor(format?: SdfFormat, errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
|
|
574
|
-
errors: BatchErrorMode | null;
|
|
575
|
-
format: SdfFormat;
|
|
576
|
-
nJobs: number | null;
|
|
577
|
-
progressBar: boolean | null;
|
|
578
|
-
}
|
|
579
|
-
|
|
580
|
-
export class BatchExportReport {
|
|
581
|
-
private constructor();
|
|
582
|
-
free(): void;
|
|
583
|
-
[Symbol.dispose](): void;
|
|
584
|
-
errors(): BatchError[];
|
|
585
|
-
failed(): number;
|
|
586
|
-
success(): number;
|
|
587
|
-
total(): number;
|
|
588
|
-
writeReport(path: string): void;
|
|
589
|
-
readonly written: number;
|
|
590
|
-
}
|
|
591
|
-
|
|
592
|
-
export class BatchParams {
|
|
593
|
-
free(): void;
|
|
594
|
-
[Symbol.dispose](): void;
|
|
595
|
-
constructor(errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
|
|
596
|
-
errors: BatchErrorMode | null;
|
|
597
|
-
nJobs: number | null;
|
|
598
|
-
progressBar: boolean | null;
|
|
599
|
-
}
|
|
600
|
-
|
|
601
|
-
export class BatchQueryParams {
|
|
602
|
-
free(): void;
|
|
603
|
-
[Symbol.dispose](): void;
|
|
604
|
-
constructor(n_jobs?: number | null, progress_bar?: boolean | null, progress_callback?: (() => void) | null);
|
|
605
|
-
nJobs: number | null;
|
|
606
|
-
progressBar: boolean | null;
|
|
607
|
-
progressCallback: (() => void) | null;
|
|
608
|
-
}
|
|
609
|
-
|
|
610
|
-
export class BatchRecord {
|
|
611
|
-
private constructor();
|
|
612
|
-
free(): void;
|
|
613
|
-
[Symbol.dispose](): void;
|
|
614
|
-
errorValue(): BatchError | null;
|
|
615
|
-
static error(value: BatchError): BatchRecord;
|
|
616
|
-
moleculeValue(): Molecule | null;
|
|
617
|
-
static molecule(value: Molecule): BatchRecord;
|
|
618
|
-
}
|
|
619
|
-
|
|
620
|
-
export class BatchValidationError {
|
|
621
|
-
private constructor();
|
|
622
|
-
free(): void;
|
|
623
|
-
[Symbol.dispose](): void;
|
|
624
|
-
readonly cause: Error | null;
|
|
625
|
-
readonly domain: string;
|
|
626
|
-
readonly errors: number;
|
|
627
|
-
readonly kind: string;
|
|
628
|
-
readonly message: string;
|
|
629
|
-
readonly reason: never | null;
|
|
630
|
-
readonly recordErrors: BatchError[];
|
|
631
|
-
}
|
|
632
|
-
|
|
633
|
-
export class BestAlignmentParameters {
|
|
634
|
-
free(): void;
|
|
635
|
-
[Symbol.dispose](): void;
|
|
636
|
-
constructor(probe_conformer_id?: number, reference_conformer_id?: number, atom_maps?: AlignmentAtomMap[][] | null, weights?: number[] | Float64Array | null, reflect?: boolean, max_iterations?: number, max_matches?: number, symmetrize_conjugated_terminal_groups?: boolean, ignore_hydrogens?: boolean, num_threads?: number);
|
|
637
|
-
static new(probe_conformer_id?: number, reference_conformer_id?: number, atom_maps?: AlignmentAtomMap[][] | null, weights?: number[] | Float64Array | null, reflect?: boolean, max_iterations?: number, max_matches?: number, symmetrize_conjugated_terminal_groups?: boolean, ignore_hydrogens?: boolean, num_threads?: number): BestAlignmentParameters;
|
|
638
|
-
get atomMaps(): AlignmentAtomMap[][];
|
|
639
|
-
set atomMaps(value: AlignmentAtomMap[][] | null);
|
|
640
|
-
ignoreHydrogens: boolean;
|
|
641
|
-
maxIterations: number;
|
|
642
|
-
maxMatches: number;
|
|
643
|
-
numThreads: number;
|
|
644
|
-
probeConformerId: number;
|
|
645
|
-
referenceConformerId: number;
|
|
646
|
-
reflect: boolean;
|
|
647
|
-
symmetrizeConjugatedTerminalGroups: boolean;
|
|
648
|
-
get weights(): number[] | null;
|
|
649
|
-
set weights(value: number[] | Float64Array | null);
|
|
650
|
-
}
|
|
651
|
-
|
|
652
|
-
export class Bond {
|
|
653
|
-
private constructor();
|
|
654
|
-
free(): void;
|
|
655
|
-
[Symbol.dispose](): void;
|
|
656
|
-
begin(): number;
|
|
657
|
-
cipDescriptor(): CipDescriptor | null;
|
|
658
|
-
cipNeighborOrder(): number[] | null;
|
|
659
|
-
directionCode(): number;
|
|
660
|
-
directionName(): string;
|
|
661
|
-
direction(): BondDirection;
|
|
662
|
-
end(): number;
|
|
663
|
-
id(): number;
|
|
664
|
-
isAromatic(): boolean;
|
|
665
|
-
orderCode(): number;
|
|
666
|
-
orderName(): string;
|
|
667
|
-
order(): BondOrder;
|
|
668
|
-
stereoAtoms(): number[] | null;
|
|
669
|
-
stereoCode(): number;
|
|
670
|
-
stereoName(): string;
|
|
671
|
-
stereo(): BondStereo;
|
|
672
|
-
}
|
|
673
|
-
|
|
674
|
-
export enum BondDirection {
|
|
675
|
-
None = 0,
|
|
676
|
-
BeginWedge = 1,
|
|
677
|
-
BeginDash = 2,
|
|
678
|
-
EndDownRight = 3,
|
|
679
|
-
EndUpRight = 4,
|
|
680
|
-
EitherDouble = 5,
|
|
681
|
-
Unknown = 6,
|
|
682
|
-
}
|
|
683
|
-
|
|
684
|
-
export enum BondOrder {
|
|
685
|
-
Unspecified = 0,
|
|
686
|
-
Single = 1,
|
|
687
|
-
Double = 2,
|
|
688
|
-
Triple = 3,
|
|
689
|
-
Quadruple = 4,
|
|
690
|
-
Quintuple = 5,
|
|
691
|
-
Hextuple = 6,
|
|
692
|
-
OneAndHalf = 7,
|
|
693
|
-
TwoAndHalf = 8,
|
|
694
|
-
ThreeAndHalf = 9,
|
|
695
|
-
FourAndHalf = 10,
|
|
696
|
-
FiveAndHalf = 11,
|
|
697
|
-
Aromatic = 12,
|
|
698
|
-
Ionic = 13,
|
|
699
|
-
Hydrogen = 14,
|
|
700
|
-
ThreeCenter = 15,
|
|
701
|
-
DativeOne = 16,
|
|
702
|
-
Dative = 17,
|
|
703
|
-
DativeLeft = 18,
|
|
704
|
-
DativeRight = 19,
|
|
705
|
-
Other = 20,
|
|
706
|
-
Zero = 21,
|
|
707
|
-
}
|
|
708
|
-
|
|
709
|
-
export class BondSpec {
|
|
710
|
-
free(): void;
|
|
711
|
-
[Symbol.dispose](): void;
|
|
712
|
-
constructor(begin: number, end: number, order: BondOrder | string);
|
|
713
|
-
}
|
|
714
|
-
|
|
715
|
-
export enum BondStereo {
|
|
716
|
-
None = 0,
|
|
717
|
-
Any = 1,
|
|
718
|
-
Z = 2,
|
|
719
|
-
E = 3,
|
|
720
|
-
Cis = 4,
|
|
721
|
-
Trans = 5,
|
|
722
|
-
AtropCw = 6,
|
|
723
|
-
AtropCcw = 7,
|
|
724
|
-
}
|
|
725
|
-
|
|
726
|
-
export class ChemistryProblem {
|
|
727
|
-
private constructor();
|
|
728
|
-
free(): void;
|
|
729
|
-
[Symbol.dispose](): void;
|
|
730
|
-
readonly error: Error & {readonly domain: string; readonly kind: string; readonly cause: Error; readonly detail: ChemistryProblemError};
|
|
731
|
-
readonly operation: SanitizeStage;
|
|
732
|
-
}
|
|
733
|
-
|
|
734
|
-
export class ChemistryProblemError {
|
|
735
|
-
private constructor();
|
|
736
|
-
free(): void;
|
|
737
|
-
[Symbol.dispose](): void;
|
|
738
|
-
readonly cause: Error;
|
|
739
|
-
readonly domain: string;
|
|
740
|
-
readonly kind: string;
|
|
741
|
-
readonly message: string;
|
|
742
|
-
}
|
|
743
|
-
|
|
744
|
-
export class ChemistryProblemReport {
|
|
745
|
-
private constructor();
|
|
746
|
-
free(): void;
|
|
747
|
-
[Symbol.dispose](): void;
|
|
748
|
-
readonly problems: ChemistryProblem[];
|
|
749
|
-
}
|
|
750
|
-
|
|
751
|
-
export enum ChiralTag {
|
|
752
|
-
Unspecified = 0,
|
|
753
|
-
TetrahedralCw = 1,
|
|
754
|
-
TetrahedralCcw = 2,
|
|
755
|
-
Other = 3,
|
|
756
|
-
Tetrahedral = 4,
|
|
757
|
-
Allene = 5,
|
|
758
|
-
SquarePlanar = 6,
|
|
759
|
-
TrigonalBipyramidal = 7,
|
|
760
|
-
Octahedral = 8,
|
|
761
|
-
}
|
|
762
|
-
|
|
763
|
-
export enum CipDescriptor {
|
|
764
|
-
R = 0,
|
|
765
|
-
S = 1,
|
|
766
|
-
LowerR = 2,
|
|
767
|
-
LowerS = 3,
|
|
768
|
-
E = 4,
|
|
769
|
-
Z = 5,
|
|
770
|
-
LowerE = 6,
|
|
771
|
-
LowerZ = 7,
|
|
772
|
-
M = 8,
|
|
773
|
-
P = 9,
|
|
774
|
-
LowerM = 10,
|
|
775
|
-
LowerP = 11,
|
|
776
|
-
}
|
|
777
|
-
|
|
778
|
-
export class CipDescriptorError {
|
|
779
|
-
private constructor();
|
|
780
|
-
free(): void;
|
|
781
|
-
[Symbol.dispose](): void;
|
|
782
|
-
readonly cause: Error | null;
|
|
783
|
-
readonly kind: string;
|
|
784
|
-
readonly message: string;
|
|
785
|
-
readonly value: string | null;
|
|
786
|
-
}
|
|
787
|
-
|
|
788
|
-
export class CipLabelOptions {
|
|
789
|
-
free(): void;
|
|
790
|
-
[Symbol.dispose](): void;
|
|
791
|
-
constructor(atoms?: number[] | null, bonds?: number[] | null, max_recursive_iterations?: number);
|
|
792
|
-
atoms: number[] | null;
|
|
793
|
-
bonds: number[] | null;
|
|
794
|
-
maxRecursiveIterations: number;
|
|
795
|
-
}
|
|
796
|
-
|
|
797
|
-
export class CipLabelerError {
|
|
798
|
-
private constructor();
|
|
799
|
-
free(): void;
|
|
800
|
-
[Symbol.dispose](): void;
|
|
801
|
-
readonly cause: Error | null;
|
|
802
|
-
readonly domain: string;
|
|
803
|
-
readonly kind: string;
|
|
804
|
-
readonly message: string;
|
|
805
|
-
}
|
|
806
|
-
|
|
807
|
-
export class Conformer2D {
|
|
808
|
-
private constructor();
|
|
809
|
-
free(): void;
|
|
810
|
-
[Symbol.dispose](): void;
|
|
811
|
-
coordinates(): [number, number][];
|
|
812
|
-
id(): number;
|
|
813
|
-
props(): Map<string, string>;
|
|
814
|
-
}
|
|
815
|
-
|
|
816
|
-
export class Conformer3D {
|
|
817
|
-
private constructor();
|
|
818
|
-
free(): void;
|
|
819
|
-
[Symbol.dispose](): void;
|
|
820
|
-
coordinates(): [number, number, number][];
|
|
821
|
-
id(): number;
|
|
822
|
-
is3d(): boolean;
|
|
823
|
-
props(): Map<string, string>;
|
|
824
|
-
}
|
|
825
|
-
|
|
826
|
-
export class ConformerAlignmentParameters {
|
|
827
|
-
free(): void;
|
|
828
|
-
[Symbol.dispose](): void;
|
|
829
|
-
constructor(atom_indices?: number[] | Uint32Array | null, conformer_ids?: number[] | Uint32Array | null, weights?: number[] | Float64Array | null, reflect?: boolean, max_iterations?: number);
|
|
830
|
-
static new(atom_indices?: number[] | Uint32Array | null, conformer_ids?: number[] | Uint32Array | null, weights?: number[] | Float64Array | null, reflect?: boolean, max_iterations?: number): ConformerAlignmentParameters;
|
|
831
|
-
get atomIndices(): number[] | null;
|
|
832
|
-
set atomIndices(value: number[] | Uint32Array | null);
|
|
833
|
-
get conformerIds(): number[] | null;
|
|
834
|
-
set conformerIds(value: number[] | Uint32Array | null);
|
|
835
|
-
maxIterations: number;
|
|
836
|
-
reflect: boolean;
|
|
837
|
-
get weights(): number[] | null;
|
|
838
|
-
set weights(value: number[] | Float64Array | null);
|
|
839
|
-
}
|
|
840
|
-
|
|
841
|
-
export class ConformerAlignmentReport {
|
|
842
|
-
private constructor();
|
|
843
|
-
free(): void;
|
|
844
|
-
[Symbol.dispose](): void;
|
|
845
|
-
rmsds(): Float64Array;
|
|
846
|
-
}
|
|
847
|
-
|
|
848
|
-
export class ConformerError {
|
|
849
|
-
private constructor();
|
|
850
|
-
free(): void;
|
|
851
|
-
[Symbol.dispose](): void;
|
|
852
|
-
readonly detail: string | null;
|
|
853
|
-
readonly domain: string;
|
|
854
|
-
readonly kind: string;
|
|
855
|
-
readonly message: string;
|
|
856
|
-
}
|
|
857
|
-
|
|
858
|
-
export class ConformerRmsd {
|
|
859
|
-
private constructor();
|
|
860
|
-
free(): void;
|
|
861
|
-
[Symbol.dispose](): void;
|
|
862
|
-
probeConformerId(): number;
|
|
863
|
-
referenceConformerId(): number;
|
|
864
|
-
rmsd(): number;
|
|
865
|
-
}
|
|
866
|
-
|
|
867
|
-
export class ConformerRunError {
|
|
868
|
-
private constructor();
|
|
869
|
-
free(): void;
|
|
870
|
-
[Symbol.dispose](): void;
|
|
871
|
-
readonly cause: Error | null;
|
|
872
|
-
readonly domain: string;
|
|
873
|
-
readonly message: string;
|
|
874
|
-
}
|
|
875
|
-
|
|
876
|
-
export class Coordinate2DInputParams {
|
|
877
|
-
free(): void;
|
|
878
|
-
[Symbol.dispose](): void;
|
|
879
|
-
constructor(z_policy?: CoordinateZPolicy | string);
|
|
880
|
-
get zPolicy(): CoordinateZPolicy;
|
|
881
|
-
set zPolicy(value: CoordinateZPolicy | string);
|
|
882
|
-
}
|
|
883
|
-
|
|
884
|
-
export class Coordinate3DInputParams {
|
|
885
|
-
free(): void;
|
|
886
|
-
[Symbol.dispose](): void;
|
|
887
|
-
constructor(is_3d?: boolean);
|
|
888
|
-
is3d: boolean;
|
|
889
|
-
}
|
|
890
|
-
|
|
891
|
-
export class Coordinate3DReadError {
|
|
892
|
-
private constructor();
|
|
893
|
-
free(): void;
|
|
894
|
-
[Symbol.dispose](): void;
|
|
895
|
-
readonly conformerId: number;
|
|
896
|
-
readonly count: number;
|
|
897
|
-
readonly domain: string;
|
|
898
|
-
readonly kind: string;
|
|
899
|
-
readonly message: string;
|
|
900
|
-
}
|
|
901
|
-
|
|
902
|
-
export class CoordinateBlock {
|
|
903
|
-
private constructor();
|
|
904
|
-
free(): void;
|
|
905
|
-
[Symbol.dispose](): void;
|
|
906
|
-
readonly conformers2d: Conformer2D[];
|
|
907
|
-
readonly conformers3d: Conformer3D[];
|
|
908
|
-
readonly sourceConformerOrder: CoordinateDimension[] | null;
|
|
909
|
-
readonly sourceCoordinateDim: CoordinateDimension | null;
|
|
910
|
-
}
|
|
911
|
-
|
|
912
|
-
export enum CoordinateDimension {
|
|
913
|
-
TwoD = 0,
|
|
914
|
-
ThreeD = 1,
|
|
915
|
-
}
|
|
916
|
-
|
|
917
|
-
export class CoordinateInputError {
|
|
918
|
-
private constructor();
|
|
919
|
-
free(): void;
|
|
920
|
-
[Symbol.dispose](): void;
|
|
921
|
-
readonly cause: Error | null;
|
|
922
|
-
readonly domain: string;
|
|
923
|
-
readonly kind: string;
|
|
924
|
-
readonly message: string;
|
|
925
|
-
}
|
|
926
|
-
|
|
927
|
-
export class CoordinateRmsdParameters {
|
|
928
|
-
free(): void;
|
|
929
|
-
[Symbol.dispose](): void;
|
|
930
|
-
constructor(probe_conformer_id?: number, reference_conformer_id?: number, atom_maps?: AlignmentAtomMap[][] | null, weights?: number[] | Float64Array | null, max_matches?: number, symmetrize_conjugated_terminal_groups?: boolean);
|
|
931
|
-
static new(probe_conformer_id?: number, reference_conformer_id?: number, atom_maps?: AlignmentAtomMap[][] | null, weights?: number[] | Float64Array | null, max_matches?: number, symmetrize_conjugated_terminal_groups?: boolean): CoordinateRmsdParameters;
|
|
932
|
-
get atomMaps(): AlignmentAtomMap[][];
|
|
933
|
-
set atomMaps(value: AlignmentAtomMap[][] | null);
|
|
934
|
-
maxMatches: number;
|
|
935
|
-
probeConformerId: number;
|
|
936
|
-
referenceConformerId: number;
|
|
937
|
-
symmetrizeConjugatedTerminalGroups: boolean;
|
|
938
|
-
get weights(): number[] | null;
|
|
939
|
-
set weights(value: number[] | Float64Array | null);
|
|
940
|
-
}
|
|
941
|
-
|
|
942
|
-
export class CoordinateZPolicy {
|
|
943
|
-
private constructor();
|
|
944
|
-
free(): void;
|
|
945
|
-
[Symbol.dispose](): void;
|
|
946
|
-
static fromName(value: string): CoordinateZPolicy;
|
|
947
|
-
static readonly Error: CoordinateZPolicy;
|
|
948
|
-
static readonly Ignore: CoordinateZPolicy;
|
|
949
|
-
static readonly RequireZero: CoordinateZPolicy;
|
|
950
|
-
}
|
|
951
|
-
|
|
952
|
-
export class CxCoordinateSelection {
|
|
953
|
-
private constructor();
|
|
954
|
-
free(): void;
|
|
955
|
-
[Symbol.dispose](): void;
|
|
956
|
-
static auto(): CxCoordinateSelection;
|
|
957
|
-
static threeD(id: number): CxCoordinateSelection;
|
|
958
|
-
static twoD(id: number): CxCoordinateSelection;
|
|
959
|
-
}
|
|
960
|
-
|
|
961
|
-
export class CxSmilesFields {
|
|
962
|
-
private constructor();
|
|
963
|
-
free(): void;
|
|
964
|
-
[Symbol.dispose](): void;
|
|
965
|
-
bits(): number;
|
|
966
|
-
contains(other: CxSmilesFields): boolean;
|
|
967
|
-
or(other: CxSmilesFields): CxSmilesFields;
|
|
968
|
-
static readonly ALL_BUT_COORDS: CxSmilesFields;
|
|
969
|
-
static readonly ALL: CxSmilesFields;
|
|
970
|
-
static readonly ATOM_LABELS: CxSmilesFields;
|
|
971
|
-
static readonly ATOM_PROPS: CxSmilesFields;
|
|
972
|
-
static readonly BOND_ATROPISOMER: CxSmilesFields;
|
|
973
|
-
static readonly BOND_CFG: CxSmilesFields;
|
|
974
|
-
static readonly COORDINATE_BONDS: CxSmilesFields;
|
|
975
|
-
static readonly COORDS: CxSmilesFields;
|
|
976
|
-
static readonly ENHANCED_STEREO: CxSmilesFields;
|
|
977
|
-
static readonly HYDROGEN_BONDS: CxSmilesFields;
|
|
978
|
-
static readonly LINKNODES: CxSmilesFields;
|
|
979
|
-
static readonly MOLFILE_VALUES: CxSmilesFields;
|
|
980
|
-
static readonly NONE: CxSmilesFields;
|
|
981
|
-
static readonly POLYMER: CxSmilesFields;
|
|
982
|
-
static readonly RADICALS: CxSmilesFields;
|
|
983
|
-
static readonly SGROUPS: CxSmilesFields;
|
|
984
|
-
static readonly ZERO_BONDS: CxSmilesFields;
|
|
985
|
-
}
|
|
986
|
-
|
|
987
|
-
export class CxSmilesWriteParams {
|
|
988
|
-
free(): void;
|
|
989
|
-
[Symbol.dispose](): void;
|
|
990
|
-
constructor(smiles?: SmilesWriteParams | SmilesWriteParamsOptions, fields?: CxSmilesFields, coordinate_selection?: CxCoordinateSelection);
|
|
991
|
-
coordinateSelection: CxCoordinateSelection;
|
|
992
|
-
fields: CxSmilesFields;
|
|
993
|
-
get smiles(): SmilesWriteParams;
|
|
994
|
-
set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
|
|
995
|
-
}
|
|
996
|
-
|
|
997
|
-
export class DenseMatrix {
|
|
998
|
-
private constructor();
|
|
999
|
-
free(): void;
|
|
1000
|
-
[Symbol.dispose](): void;
|
|
1001
|
-
dimension(): number;
|
|
1002
|
-
get(row: number, column: number): number | null;
|
|
1003
|
-
values(): Float64Array;
|
|
1004
|
-
}
|
|
1005
|
-
|
|
1006
|
-
export class DistanceMatrix3dParams {
|
|
1007
|
-
free(): void;
|
|
1008
|
-
[Symbol.dispose](): void;
|
|
1009
|
-
constructor(conformer_id?: number | null, use_atom_weights?: boolean);
|
|
1010
|
-
conformerId: number | null;
|
|
1011
|
-
useAtomWeights: boolean;
|
|
1012
|
-
}
|
|
1013
|
-
|
|
1014
|
-
export class DistanceMatrixParams {
|
|
1015
|
-
free(): void;
|
|
1016
|
-
[Symbol.dispose](): void;
|
|
1017
|
-
constructor(use_bond_order?: boolean, use_atom_weights?: boolean);
|
|
1018
|
-
useAtomWeights: boolean;
|
|
1019
|
-
useBondOrder: boolean;
|
|
1020
|
-
}
|
|
1021
|
-
|
|
1022
|
-
export class Element {
|
|
1023
|
-
private constructor();
|
|
1024
|
-
free(): void;
|
|
1025
|
-
[Symbol.dispose](): void;
|
|
1026
|
-
atomicNumber(): number;
|
|
1027
|
-
static fromAtomicNumber(atomic_number: number): Element | null;
|
|
1028
|
-
static fromSymbol(symbol: string): Element | null;
|
|
1029
|
-
symbol(): string;
|
|
1030
|
-
}
|
|
1031
|
-
|
|
1032
|
-
export class ElementInfo {
|
|
1033
|
-
private constructor();
|
|
1034
|
-
free(): void;
|
|
1035
|
-
[Symbol.dispose](): void;
|
|
1036
|
-
atomicNumber(): number;
|
|
1037
|
-
atomicWeight(): number;
|
|
1038
|
-
element(): Element;
|
|
1039
|
-
outerElectrons(): number;
|
|
1040
|
-
period(): number;
|
|
1041
|
-
rb0(): number;
|
|
1042
|
-
symbol(): string;
|
|
1043
|
-
valences(): Int32Array;
|
|
1044
|
-
}
|
|
1045
|
-
|
|
1046
|
-
export class EmbedMoleculeResult {
|
|
1047
|
-
private constructor();
|
|
1048
|
-
free(): void;
|
|
1049
|
-
[Symbol.dispose](): void;
|
|
1050
|
-
confId(): number;
|
|
1051
|
-
molecule(): Molecule;
|
|
1052
|
-
ok(): boolean;
|
|
1053
|
-
params(): EmbedParams;
|
|
1054
|
-
}
|
|
1055
|
-
|
|
1056
|
-
export class EmbedMultipleConfsResult {
|
|
1057
|
-
private constructor();
|
|
1058
|
-
free(): void;
|
|
1059
|
-
[Symbol.dispose](): void;
|
|
1060
|
-
confIds(): Int32Array;
|
|
1061
|
-
generatedCount(): number;
|
|
1062
|
-
molecule(): Molecule;
|
|
1063
|
-
params(): EmbedParams;
|
|
1064
|
-
requestedNumConfs(): number;
|
|
1065
|
-
}
|
|
1066
|
-
|
|
1067
|
-
export class EmbedParams {
|
|
1068
|
-
free(): void;
|
|
1069
|
-
[Symbol.dispose](): void;
|
|
1070
|
-
constructor(max_iterations?: number, num_threads?: number, random_seed?: number, clear_conformers?: boolean, use_random_coords?: boolean, box_size_mult?: number, rand_neg_eig?: boolean, num_zero_fail?: number, coord_map?: Map<number, number[] | Float64Array> | null, optimizer_force_tol?: number, ignore_smoothing_failures?: boolean, enforce_chirality?: boolean, use_exp_torsion_angle_prefs?: boolean, use_basic_knowledge?: boolean, verbose?: boolean, basin_thresh?: number, prune_rms_thresh?: number, only_heavy_atoms_for_rms?: boolean, et_version?: number, embed_fragments_separately?: boolean, use_small_ring_torsions?: boolean, use_macrocycle_torsions?: boolean, use_macrocycle14config?: boolean, timeout?: number, cpci?: Map<readonly [number, number], number> | null, force_trans_amides?: boolean, use_symmetry_for_pruning?: boolean, bounds_mat_force_scaling?: number, track_failures?: boolean, enable_sequential_random_seeds?: boolean, symmetrize_conjugated_terminal_groups_for_pruning?: boolean);
|
|
1071
|
-
static dg(): EmbedParams;
|
|
1072
|
-
static etdgV2(): EmbedParams;
|
|
1073
|
-
static etdg(): EmbedParams;
|
|
1074
|
-
static etkdgV2(): EmbedParams;
|
|
1075
|
-
static etkdgV3(): EmbedParams;
|
|
1076
|
-
static etkdg(): EmbedParams;
|
|
1077
|
-
failures(): Uint32Array;
|
|
1078
|
-
static kdg(): EmbedParams;
|
|
1079
|
-
static new(): EmbedParams;
|
|
1080
|
-
static srEtkdgV3(): EmbedParams;
|
|
1081
|
-
toJson(): string;
|
|
1082
|
-
withJson(json: string): EmbedParams;
|
|
1083
|
-
basinThresh: number;
|
|
1084
|
-
boundsMatForceScaling: number;
|
|
1085
|
-
boxSizeMult: number;
|
|
1086
|
-
clearConformers: boolean;
|
|
1087
|
-
get coordMap(): Map<number, number[]> | null;
|
|
1088
|
-
set coordMap(value: Map<number, number[] | Float64Array> | null);
|
|
1089
|
-
cpci: Map<readonly [number, number], number> | null;
|
|
1090
|
-
embedFragmentsSeparately: boolean;
|
|
1091
|
-
enableSequentialRandomSeeds: boolean;
|
|
1092
|
-
enforceChirality: boolean;
|
|
1093
|
-
etVersion: number;
|
|
1094
|
-
forceTransAmides: boolean;
|
|
1095
|
-
ignoreSmoothingFailures: boolean;
|
|
1096
|
-
maxIterations: number;
|
|
1097
|
-
numThreads: number;
|
|
1098
|
-
numZeroFail: number;
|
|
1099
|
-
onlyHeavyAtomsForRms: boolean;
|
|
1100
|
-
optimizerForceTol: number;
|
|
1101
|
-
pruneRmsThresh: number;
|
|
1102
|
-
randNegEig: boolean;
|
|
1103
|
-
randomSeed: number;
|
|
1104
|
-
symmetrizeConjugatedTerminalGroupsForPruning: boolean;
|
|
1105
|
-
timeout: number;
|
|
1106
|
-
trackFailures: boolean;
|
|
1107
|
-
useBasicKnowledge: boolean;
|
|
1108
|
-
useExpTorsionAnglePrefs: boolean;
|
|
1109
|
-
useMacrocycle14config: boolean;
|
|
1110
|
-
useMacrocycleTorsions: boolean;
|
|
1111
|
-
useRandomCoords: boolean;
|
|
1112
|
-
useSmallRingTorsions: boolean;
|
|
1113
|
-
useSymmetryForPruning: boolean;
|
|
1114
|
-
verbose: boolean;
|
|
1115
|
-
}
|
|
1116
|
-
|
|
1117
|
-
export class FeatureSpec {
|
|
1118
|
-
private constructor();
|
|
1119
|
-
free(): void;
|
|
1120
|
-
[Symbol.dispose](): void;
|
|
1121
|
-
readonly category: string;
|
|
1122
|
-
readonly docs: string;
|
|
1123
|
-
readonly name: string;
|
|
1124
|
-
}
|
|
1125
|
-
|
|
1126
|
-
export class FeatureSpecIter {
|
|
1127
|
-
private constructor();
|
|
1128
|
-
free(): void;
|
|
1129
|
-
[Symbol.dispose](): void;
|
|
1130
|
-
next(): FeatureSpec | null;
|
|
1131
|
-
}
|
|
1132
|
-
|
|
1133
|
-
export class ForceFieldEnergyGradient {
|
|
1134
|
-
private constructor();
|
|
1135
|
-
free(): void;
|
|
1136
|
-
[Symbol.dispose](): void;
|
|
1137
|
-
energy(): number;
|
|
1138
|
-
gradient(): number[][];
|
|
1139
|
-
}
|
|
1140
|
-
|
|
1141
|
-
export class ForceFieldError {
|
|
1142
|
-
private constructor();
|
|
1143
|
-
free(): void;
|
|
1144
|
-
[Symbol.dispose](): void;
|
|
1145
|
-
actual(): number | null;
|
|
1146
|
-
atomIndex(): number | null;
|
|
1147
|
-
component(): number | null;
|
|
1148
|
-
expected(): number | null;
|
|
1149
|
-
kind(): MolecularForceFieldErrorKind;
|
|
1150
|
-
requested(): number | null;
|
|
1151
|
-
readonly cause: Error | null;
|
|
1152
|
-
readonly message: string;
|
|
1153
|
-
}
|
|
1154
|
-
|
|
1155
|
-
export class ForceFieldMinimizeOutcome {
|
|
1156
|
-
private constructor();
|
|
1157
|
-
free(): void;
|
|
1158
|
-
[Symbol.dispose](): void;
|
|
1159
|
-
converged(): boolean;
|
|
1160
|
-
energy(): number;
|
|
1161
|
-
iterations(): number;
|
|
1162
|
-
}
|
|
1163
|
-
|
|
1164
|
-
export class ForceFieldMinimizeParams {
|
|
1165
|
-
free(): void;
|
|
1166
|
-
[Symbol.dispose](): void;
|
|
1167
|
-
constructor(max_iterations?: number, force_tolerance?: number, energy_tolerance?: number);
|
|
1168
|
-
energyTolerance: number;
|
|
1169
|
-
forceTolerance: number;
|
|
1170
|
-
maxIterations: number;
|
|
1171
|
-
}
|
|
1172
|
-
|
|
1173
|
-
export class FragmentCxSmilesWriteParams {
|
|
1174
|
-
free(): void;
|
|
1175
|
-
[Symbol.dispose](): void;
|
|
1176
|
-
constructor(atoms?: number[], cx?: CxSmilesWriteParams | CxSmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
|
|
1177
|
-
atomSymbols: string[] | null;
|
|
1178
|
-
atoms: number[];
|
|
1179
|
-
bondSymbols: string[] | null;
|
|
1180
|
-
bonds: number[] | null;
|
|
1181
|
-
get cx(): CxSmilesWriteParams;
|
|
1182
|
-
set cx(value: CxSmilesWriteParams | CxSmilesWriteParamsOptions);
|
|
1183
|
-
}
|
|
1184
|
-
|
|
1185
|
-
export class FragmentSmilesWriteParams {
|
|
1186
|
-
free(): void;
|
|
1187
|
-
[Symbol.dispose](): void;
|
|
1188
|
-
constructor(atoms?: number[], smiles?: SmilesWriteParams | SmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
|
|
1189
|
-
atomSymbols: string[] | null;
|
|
1190
|
-
atoms: number[];
|
|
1191
|
-
bondSymbols: string[] | null;
|
|
1192
|
-
bonds: number[] | null;
|
|
1193
|
-
get smiles(): SmilesWriteParams;
|
|
1194
|
-
set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
|
|
1195
|
-
}
|
|
1196
|
-
|
|
1197
|
-
export class FunctionStatus {
|
|
1198
|
-
private constructor();
|
|
1199
|
-
free(): void;
|
|
1200
|
-
[Symbol.dispose](): void;
|
|
1201
|
-
readonly explanation: string | null;
|
|
1202
|
-
readonly kind: string;
|
|
1203
|
-
readonly reference: string | null;
|
|
1204
|
-
}
|
|
1205
|
-
|
|
1206
|
-
export enum Hybridization {
|
|
1207
|
-
Unspecified = 0,
|
|
1208
|
-
S = 1,
|
|
1209
|
-
Sp = 2,
|
|
1210
|
-
Sp2 = 3,
|
|
1211
|
-
Sp3 = 4,
|
|
1212
|
-
Sp2d = 5,
|
|
1213
|
-
Sp3d = 6,
|
|
1214
|
-
Sp3d2 = 7,
|
|
1215
|
-
Other = 8,
|
|
1216
|
-
}
|
|
1217
|
-
|
|
1218
|
-
export class HydrogenError {
|
|
1219
|
-
private constructor();
|
|
1220
|
-
free(): void;
|
|
1221
|
-
[Symbol.dispose](): void;
|
|
1222
|
-
readonly cause: Error | null;
|
|
1223
|
-
readonly domain: string;
|
|
1224
|
-
readonly kind: string;
|
|
1225
|
-
readonly message: string;
|
|
1226
|
-
}
|
|
1227
|
-
|
|
1228
|
-
export class KekulizeError {
|
|
1229
|
-
private constructor();
|
|
1230
|
-
free(): void;
|
|
1231
|
-
[Symbol.dispose](): void;
|
|
1232
|
-
readonly actual: number | null;
|
|
1233
|
-
readonly after: number | null;
|
|
1234
|
-
readonly atomCount: number | null;
|
|
1235
|
-
readonly atom: number | null;
|
|
1236
|
-
readonly before: number | null;
|
|
1237
|
-
readonly begin: number | null;
|
|
1238
|
-
readonly bitWidth: number | null;
|
|
1239
|
-
readonly bond: number | null;
|
|
1240
|
-
readonly cause: Error | null;
|
|
1241
|
-
readonly domain: string;
|
|
1242
|
-
readonly end: number | null;
|
|
1243
|
-
readonly expected: number | null;
|
|
1244
|
-
readonly field: string | null;
|
|
1245
|
-
readonly kind: string;
|
|
1246
|
-
readonly message: string;
|
|
1247
|
-
readonly problemAtoms: number[] | null;
|
|
1248
|
-
readonly questions: number | null;
|
|
1249
|
-
readonly reason: string | null;
|
|
1250
|
-
}
|
|
1251
|
-
|
|
1252
|
-
export class KekulizeParams {
|
|
1253
|
-
free(): void;
|
|
1254
|
-
[Symbol.dispose](): void;
|
|
1255
|
-
constructor(mark_atoms_bonds?: boolean, canonical?: boolean, max_backtracks?: number);
|
|
1256
|
-
canonical: boolean;
|
|
1257
|
-
markAtomsBonds: boolean;
|
|
1258
|
-
maxBacktracks: number;
|
|
1259
|
-
}
|
|
1260
|
-
|
|
1261
|
-
export class LigandRef {
|
|
1262
|
-
free(): void;
|
|
1263
|
-
[Symbol.dispose](): void;
|
|
1264
|
-
constructor(atom?: number | null);
|
|
1265
|
-
readonly atom: number | null;
|
|
1266
|
-
readonly isImplicitHydrogen: boolean;
|
|
1267
|
-
}
|
|
1268
|
-
|
|
1269
|
-
export class MatrixError {
|
|
1270
|
-
private constructor();
|
|
1271
|
-
free(): void;
|
|
1272
|
-
[Symbol.dispose](): void;
|
|
1273
|
-
readonly atomCount: number | null;
|
|
1274
|
-
readonly atom: number | null;
|
|
1275
|
-
readonly bondCount: number | null;
|
|
1276
|
-
readonly bond: number | null;
|
|
1277
|
-
readonly cause: Error | null;
|
|
1278
|
-
readonly conformerId: number | null;
|
|
1279
|
-
readonly dimension: number | null;
|
|
1280
|
-
readonly domain: string;
|
|
1281
|
-
readonly endpoint: string | null;
|
|
1282
|
-
readonly firstPosition: number | null;
|
|
1283
|
-
readonly kind: string;
|
|
1284
|
-
readonly message: string;
|
|
1285
|
-
readonly order: BondOrder | null;
|
|
1286
|
-
readonly position: number | null;
|
|
1287
|
-
readonly secondPosition: number | null;
|
|
1288
|
-
}
|
|
1289
|
-
|
|
1290
|
-
export class MmffAtomProperties {
|
|
1291
|
-
private constructor();
|
|
1292
|
-
free(): void;
|
|
1293
|
-
[Symbol.dispose](): void;
|
|
1294
|
-
atomType(): number;
|
|
1295
|
-
formalCharge(): number;
|
|
1296
|
-
partialCharge(): number;
|
|
1297
|
-
}
|
|
1298
|
-
|
|
1299
|
-
export class MmffConformerOptimizationParams {
|
|
1300
|
-
free(): void;
|
|
1301
|
-
[Symbol.dispose](): void;
|
|
1302
|
-
constructor(num_threads?: number, max_iterations?: number, mmff_variant?: string, non_bonded_threshold?: number, ignore_interfragment_interactions?: boolean);
|
|
1303
|
-
ignoreInterfragmentInteractions: boolean;
|
|
1304
|
-
maxIterations: number;
|
|
1305
|
-
mmffVariant: string;
|
|
1306
|
-
nonBondedThreshold: number;
|
|
1307
|
-
numThreads: number;
|
|
1308
|
-
}
|
|
1309
|
-
|
|
1310
|
-
export class MmffEnergyGradient {
|
|
1311
|
-
private constructor();
|
|
1312
|
-
free(): void;
|
|
1313
|
-
[Symbol.dispose](): void;
|
|
1314
|
-
energy(): number;
|
|
1315
|
-
gradient(): number[];
|
|
1316
|
-
}
|
|
1317
|
-
|
|
1318
|
-
export class MmffEvaluationParams {
|
|
1319
|
-
free(): void;
|
|
1320
|
-
[Symbol.dispose](): void;
|
|
1321
|
-
constructor(mmff_variant?: string, non_bonded_threshold?: number, conformer_id?: number | null, ignore_interfragment_interactions?: boolean);
|
|
1322
|
-
conformerId: number | null;
|
|
1323
|
-
ignoreInterfragmentInteractions: boolean;
|
|
1324
|
-
mmffVariant: string;
|
|
1325
|
-
nonBondedThreshold: number;
|
|
1326
|
-
}
|
|
1327
|
-
|
|
1328
|
-
export class MmffForceFieldError {
|
|
1329
|
-
private constructor();
|
|
1330
|
-
free(): void;
|
|
1331
|
-
[Symbol.dispose](): void;
|
|
1332
|
-
actual(): number | null;
|
|
1333
|
-
atomIndex(): number | null;
|
|
1334
|
-
component(): number | null;
|
|
1335
|
-
expected(): number | null;
|
|
1336
|
-
kind(): MolecularForceFieldErrorKind;
|
|
1337
|
-
requested(): number | null;
|
|
1338
|
-
readonly cause: Error | null;
|
|
1339
|
-
readonly message: string;
|
|
1340
|
-
}
|
|
1341
|
-
|
|
1342
|
-
export class MmffForceFieldParams {
|
|
1343
|
-
free(): void;
|
|
1344
|
-
[Symbol.dispose](): void;
|
|
1345
|
-
constructor(conformer_id?: number | null, mmff_variant?: string, non_bonded_threshold?: number, ignore_interfragment_interactions?: boolean);
|
|
1346
|
-
conformerId: number | null;
|
|
1347
|
-
ignoreInterfragmentInteractions: boolean;
|
|
1348
|
-
mmffVariant: string;
|
|
1349
|
-
nonBondedThreshold: number;
|
|
1350
|
-
}
|
|
1351
|
-
|
|
1352
|
-
export class MmffMolPropertiesError {
|
|
1353
|
-
private constructor();
|
|
1354
|
-
free(): void;
|
|
1355
|
-
[Symbol.dispose](): void;
|
|
1356
|
-
readonly cause: Error | null;
|
|
1357
|
-
readonly domain: string;
|
|
1358
|
-
readonly kind: string;
|
|
1359
|
-
readonly message: string;
|
|
1360
|
-
}
|
|
1361
|
-
|
|
1362
|
-
export class MmffOptimizationError {
|
|
1363
|
-
private constructor();
|
|
1364
|
-
free(): void;
|
|
1365
|
-
[Symbol.dispose](): void;
|
|
1366
|
-
readonly cause: Error | null;
|
|
1367
|
-
readonly message: string;
|
|
1368
|
-
}
|
|
1369
|
-
|
|
1370
|
-
export class MmffOptimizationParams {
|
|
1371
|
-
free(): void;
|
|
1372
|
-
[Symbol.dispose](): void;
|
|
1373
|
-
constructor(mmff_variant?: string, max_iterations?: number, non_bonded_threshold?: number, conformer_id?: number | null, ignore_interfragment_interactions?: boolean);
|
|
1374
|
-
conformerId: number | null;
|
|
1375
|
-
ignoreInterfragmentInteractions: boolean;
|
|
1376
|
-
maxIterations: number;
|
|
1377
|
-
mmffVariant: string;
|
|
1378
|
-
nonBondedThreshold: number;
|
|
1379
|
-
}
|
|
1380
|
-
|
|
1381
|
-
export class MmffOptimizeMoleculeConfResult {
|
|
1382
|
-
private constructor();
|
|
1383
|
-
free(): void;
|
|
1384
|
-
[Symbol.dispose](): void;
|
|
1385
|
-
energy(): number;
|
|
1386
|
-
needsMore(): boolean;
|
|
1387
|
-
statusCode(): number;
|
|
1388
|
-
}
|
|
1389
|
-
|
|
1390
|
-
export class MmffOptimizeMoleculeConfsResult {
|
|
1391
|
-
private constructor();
|
|
1392
|
-
free(): void;
|
|
1393
|
-
[Symbol.dispose](): void;
|
|
1394
|
-
conformerResults(): MmffOptimizeMoleculeConfResult[];
|
|
1395
|
-
molecule(): Molecule;
|
|
1396
|
-
}
|
|
1397
|
-
|
|
1398
|
-
export class MmffOptimizeMoleculeResult {
|
|
1399
|
-
private constructor();
|
|
1400
|
-
free(): void;
|
|
1401
|
-
[Symbol.dispose](): void;
|
|
1402
|
-
molecule(): Molecule;
|
|
1403
|
-
needsMore(): boolean;
|
|
1404
|
-
statusCode(): number;
|
|
1405
|
-
}
|
|
1406
|
-
|
|
1407
|
-
export class MmffProperties {
|
|
1408
|
-
private constructor();
|
|
1409
|
-
free(): void;
|
|
1410
|
-
[Symbol.dispose](): void;
|
|
1411
|
-
atomType(atom_index: number): number;
|
|
1412
|
-
atoms(): MmffAtomProperties[];
|
|
1413
|
-
formalCharge(atom_index: number): number;
|
|
1414
|
-
isValid(): boolean;
|
|
1415
|
-
partialCharge(atom_index: number): number;
|
|
1416
|
-
variant(): MmffVariant;
|
|
1417
|
-
}
|
|
1418
|
-
|
|
1419
|
-
export class MmffPropertiesParams {
|
|
1420
|
-
free(): void;
|
|
1421
|
-
[Symbol.dispose](): void;
|
|
1422
|
-
constructor(mmff_variant?: string);
|
|
1423
|
-
mmffVariant: string;
|
|
1424
|
-
}
|
|
1425
|
-
|
|
1426
|
-
export enum MmffVariant {
|
|
1427
|
-
Mmff94 = 0,
|
|
1428
|
-
Mmff94s = 1,
|
|
1429
|
-
}
|
|
1430
|
-
|
|
1431
|
-
export class Mol2PostError {
|
|
1432
|
-
private constructor();
|
|
1433
|
-
free(): void;
|
|
1434
|
-
[Symbol.dispose](): void;
|
|
1435
|
-
readonly cause: Error | null;
|
|
1436
|
-
readonly domain: string;
|
|
1437
|
-
readonly kind: string;
|
|
1438
|
-
readonly message: string;
|
|
1439
|
-
readonly stage: string | null;
|
|
1440
|
-
}
|
|
1441
|
-
|
|
1442
|
-
export class Mol2ReadError {
|
|
1443
|
-
private constructor();
|
|
1444
|
-
free(): void;
|
|
1445
|
-
[Symbol.dispose](): void;
|
|
1446
|
-
readonly cause: Error | null;
|
|
1447
|
-
readonly domain: string;
|
|
1448
|
-
readonly feature: string | null;
|
|
1449
|
-
readonly kind: string;
|
|
1450
|
-
readonly message: string;
|
|
1451
|
-
readonly parseDetail: string | null;
|
|
1452
|
-
}
|
|
1453
|
-
|
|
1454
|
-
export class Mol2ReadParams {
|
|
1455
|
-
free(): void;
|
|
1456
|
-
[Symbol.dispose](): void;
|
|
1457
|
-
constructor(sanitize?: boolean, remove_hs?: boolean, variant?: Mol2Type, cleanup_substructures?: boolean);
|
|
1458
|
-
cleanupSubstructures: boolean;
|
|
1459
|
-
removeHs: boolean;
|
|
1460
|
-
sanitize: boolean;
|
|
1461
|
-
variant: Mol2Type;
|
|
1462
|
-
}
|
|
1463
|
-
|
|
1464
|
-
export enum Mol2Type {
|
|
1465
|
-
Corina = 0,
|
|
1466
|
-
}
|
|
1467
|
-
|
|
1468
|
-
export class MolBlockWriteParams {
|
|
1469
|
-
free(): void;
|
|
1470
|
-
[Symbol.dispose](): void;
|
|
1471
|
-
constructor(format?: SdfFormat, force_2d?: boolean, include_stereo?: boolean, kekulize?: boolean, precision?: number, coordinate_selection?: MolCoordinateSelection, include_coordinates?: boolean);
|
|
1472
|
-
coordinateSelection: MolCoordinateSelection;
|
|
1473
|
-
force2d: boolean;
|
|
1474
|
-
format: SdfFormat;
|
|
1475
|
-
includeCoordinates: boolean;
|
|
1476
|
-
includeStereo: boolean;
|
|
1477
|
-
kekulize: boolean;
|
|
1478
|
-
precision: number;
|
|
1479
|
-
}
|
|
1480
|
-
|
|
1481
|
-
export class MolCoordinateSelection {
|
|
1482
|
-
private constructor();
|
|
1483
|
-
free(): void;
|
|
1484
|
-
[Symbol.dispose](): void;
|
|
1485
|
-
static ThreeD(id: number): MolCoordinateSelection;
|
|
1486
|
-
static TwoD(id: number): MolCoordinateSelection;
|
|
1487
|
-
static readonly Auto: MolCoordinateSelection;
|
|
1488
|
-
readonly id: number | null;
|
|
1489
|
-
readonly kind: string;
|
|
1490
|
-
}
|
|
1491
|
-
|
|
1492
|
-
export class MolWriteError {
|
|
1493
|
-
private constructor();
|
|
1494
|
-
free(): void;
|
|
1495
|
-
[Symbol.dispose](): void;
|
|
1496
|
-
readonly capability: string | null;
|
|
1497
|
-
readonly cause: Error | null;
|
|
1498
|
-
readonly dimension: CoordinateDimension | null;
|
|
1499
|
-
readonly domain: string;
|
|
1500
|
-
readonly id: number | null;
|
|
1501
|
-
readonly kind: string;
|
|
1502
|
-
readonly message: string;
|
|
1503
|
-
readonly subset: string | null;
|
|
1504
|
-
readonly threeD: number | null;
|
|
1505
|
-
readonly twoD: number | null;
|
|
1506
|
-
readonly valueDetail: string | null;
|
|
1507
|
-
}
|
|
1508
|
-
|
|
1509
|
-
export class MolecularForceField {
|
|
1510
|
-
private constructor();
|
|
1511
|
-
free(): void;
|
|
1512
|
-
[Symbol.dispose](): void;
|
|
1513
|
-
energyGradient(): ForceFieldEnergyGradient;
|
|
1514
|
-
energy(): number;
|
|
1515
|
-
fixedAtoms(): number[];
|
|
1516
|
-
gradientUnconstrained(): number[][];
|
|
1517
|
-
gradient(): number[][];
|
|
1518
|
-
minimizeWithParams_(params: ForceFieldMinimizeParams): ForceFieldMinimizeOutcome;
|
|
1519
|
-
minimize_(params?: ForceFieldMinimizeParams | ForceFieldMinimizeParamsOptions): ForceFieldMinimizeOutcome;
|
|
1520
|
-
position(atom_id: number): number[];
|
|
1521
|
-
positions(): number[][];
|
|
1522
|
-
setFixedAtoms_(atoms: number[] | Uint32Array): void;
|
|
1523
|
-
setPosition_(atom_id: number, position: number[] | Float64Array): void;
|
|
1524
|
-
setPositions_(positions: (number[] | Float64Array)[]): void;
|
|
1525
|
-
}
|
|
1526
|
-
|
|
1527
|
-
export enum MolecularForceFieldErrorKind {
|
|
1528
|
-
MissingConformer = 0,
|
|
1529
|
-
Parameterization = 1,
|
|
1530
|
-
InvalidParameterization = 2,
|
|
1531
|
-
InvalidAtomIndex = 3,
|
|
1532
|
-
InvalidFixedAtom = 4,
|
|
1533
|
-
CoordinateCount = 5,
|
|
1534
|
-
CoordinateShape = 6,
|
|
1535
|
-
NonFiniteCoordinate = 7,
|
|
1536
|
-
InvalidTolerance = 8,
|
|
1537
|
-
Preparation = 9,
|
|
1538
|
-
Construction = 10,
|
|
1539
|
-
Initialization = 11,
|
|
1540
|
-
Rings = 12,
|
|
1541
|
-
Kernel = 13,
|
|
1542
|
-
}
|
|
1543
|
-
|
|
1544
|
-
export class MolecularIoError {
|
|
1545
|
-
private constructor();
|
|
1546
|
-
free(): void;
|
|
1547
|
-
[Symbol.dispose](): void;
|
|
1548
|
-
readonly cause: Error | null;
|
|
1549
|
-
readonly coordinateId: number | null;
|
|
1550
|
-
readonly coordinateKind: string | null;
|
|
1551
|
-
readonly dimension: string | null;
|
|
1552
|
-
readonly domain: string;
|
|
1553
|
-
readonly errno: number | null;
|
|
1554
|
-
readonly filename: string | null;
|
|
1555
|
-
readonly format: string | null;
|
|
1556
|
-
readonly ioKind: string | null;
|
|
1557
|
-
readonly kind: string;
|
|
1558
|
-
readonly message: string;
|
|
1559
|
-
readonly parameterDetail: string | null;
|
|
1560
|
-
readonly parameterName: string | null;
|
|
1561
|
-
readonly stage: string | null;
|
|
1562
|
-
readonly threeD: number | null;
|
|
1563
|
-
readonly twoD: number | null;
|
|
1564
|
-
}
|
|
1565
|
-
|
|
1566
|
-
export class Molecule {
|
|
1567
|
-
private constructor();
|
|
1568
|
-
free(): void;
|
|
1569
|
-
[Symbol.dispose](): void;
|
|
1570
|
-
add3dConformerWithParams_(coordinates: number[][], params: Coordinate3DInputParams): number;
|
|
1571
|
-
add3dConformer_(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
|
|
1572
|
-
addHydrogensWithParams_(params: AddHsParams): void;
|
|
1573
|
-
addHydrogens_(params?: AddHsParams | AddHsParamsOptions): void;
|
|
1574
|
-
alignConformersWithParams_(params: ConformerAlignmentParameters): ConformerAlignmentReport;
|
|
1575
|
-
alignConformers_(params?: ConformerAlignmentParameters | ConformerAlignmentParametersOptions): ConformerAlignmentReport;
|
|
1576
|
-
alignToWithParams_(reference: Molecule, params: AlignmentParameters): AlignmentResult;
|
|
1577
|
-
alignTo_(reference: Molecule, params?: AlignmentParameters | AlignmentParametersOptions): AlignmentResult;
|
|
1578
|
-
alignmentTransformToWithParams(reference: Molecule, params: AlignmentParameters): AlignmentResult;
|
|
1579
|
-
alignmentTransformTo(reference: Molecule, params?: AlignmentParameters | AlignmentParametersOptions): AlignmentResult;
|
|
1580
|
-
allConformerBestRmsdsWithParams(params: AllConformerRmsdParameters): ConformerRmsd[];
|
|
1581
|
-
allConformerBestRmsds(params?: AllConformerRmsdParameters | AllConformerRmsdParametersOptions): ConformerRmsd[];
|
|
1582
|
-
assignAromaticityWithParams_(params: AromaticityParams): void;
|
|
1583
|
-
assignAromaticity_(params?: AromaticityParams | AromaticityParamsOptions): void;
|
|
1584
|
-
assignChiralTagsFromStructureWithParams_(params: StructureTagParams): void;
|
|
1585
|
-
assignChiralTagsFromStructure_(params?: StructureTagParams | StructureTagParamsOptions): void;
|
|
1586
|
-
assignCipLabelsWithOptions_(options: CipLabelOptions): void;
|
|
1587
|
-
assignCipLabels_(options?: CipLabelOptions | CipLabelOptionsOptions): void;
|
|
1588
|
-
assignRadicals_(): void;
|
|
1589
|
-
assignRingFamiliesWithParams_(params: RingSearchParams): void;
|
|
1590
|
-
assignRingFamilies_(params?: RingSearchParams | RingSearchParamsOptions): void;
|
|
1591
|
-
assignRings_(): void;
|
|
1592
|
-
assignValenceWithParams_(params: ValenceParams): void;
|
|
1593
|
-
assignValence_(params?: ValenceParams | ValenceParamsOptions): void;
|
|
1594
|
-
atomMetadata(recalculate?: boolean): AtomMetadata[];
|
|
1595
|
-
atomPropertyString(id: number, key: string): string | null;
|
|
1596
|
-
/**
|
|
1597
|
-
* Read typed user metadata; a missing key returns null.
|
|
1598
|
-
*/
|
|
1599
|
-
atomProperty(atom: number, key: string): boolean | number | string | number[] | string[] | null;
|
|
1600
|
-
atom(index: number): Atom | null;
|
|
1601
|
-
/**
|
|
1602
|
-
* Returns atomic numbers in molecule atom order.
|
|
1603
|
-
*/
|
|
1604
|
-
atomicNumbers(): Uint8Array;
|
|
1605
|
-
atoms(): Atom[];
|
|
1606
|
-
bestAlignmentToWithParams(reference: Molecule, params: BestAlignmentParameters): AlignmentResult;
|
|
1607
|
-
bestAlignmentTo(reference: Molecule, params?: BestAlignmentParameters | BestAlignmentParametersOptions): AlignmentResult;
|
|
1608
|
-
bestRmsdToWithParams(reference: Molecule, params: BestAlignmentParameters): number;
|
|
1609
|
-
bestRmsdTo(reference: Molecule, params?: BestAlignmentParameters | BestAlignmentParametersOptions): number;
|
|
1610
|
-
bondPropertyString(id: number, key: string): string | null;
|
|
1611
|
-
bond(index: number): Bond | null;
|
|
1612
|
-
bonds(): Bond[];
|
|
1613
|
-
cipComputed(): boolean;
|
|
1614
|
-
clear3dConformers_(): void;
|
|
1615
|
-
conformers3d(): Conformer3D[];
|
|
1616
|
-
coordinateRmsdToWithParams(reference: Molecule, params: CoordinateRmsdParameters): number;
|
|
1617
|
-
coordinateRmsdTo(reference: Molecule, params?: CoordinateRmsdParameters | CoordinateRmsdParametersOptions): number;
|
|
1618
|
-
/**
|
|
1619
|
-
* Returns the first 2D conformer as a flattened `[x0, y0, ...]` array.
|
|
1620
|
-
*/
|
|
1621
|
-
coordinates2d(): Float64Array;
|
|
1622
|
-
coordinates3d(conformer_id?: number): Float64Array;
|
|
1623
|
-
detectChemistryProblemsWithParams(params: SanitizeParams): ChemistryProblemReport;
|
|
1624
|
-
detectChemistryProblems(params?: SanitizeParams | SanitizeParamsOptions): ChemistryProblemReport;
|
|
1625
|
-
dgBoundsMatrix(): number[][];
|
|
1626
|
-
distanceMatrix3dWithParams(params: DistanceMatrix3dParams): DenseMatrix;
|
|
1627
|
-
distanceMatrix3d(params?: DistanceMatrix3dParams | DistanceMatrix3dParamsOptions): DenseMatrix;
|
|
1628
|
-
distanceMatrixWithParams(params: DistanceMatrixParams): DenseMatrix;
|
|
1629
|
-
distanceMatrix(params?: DistanceMatrixParams | DistanceMatrixParamsOptions): DenseMatrix;
|
|
1630
|
-
embed3dConformerResultWithParams_(params: EmbedParams): EmbedMoleculeResult;
|
|
1631
|
-
embed3dConformerResult_(params?: EmbedParams | EmbedParamsOptions): EmbedMoleculeResult;
|
|
1632
|
-
embed3dConformerWithParams_(params: EmbedParams): void;
|
|
1633
|
-
embed3dConformer_(params?: EmbedParams | EmbedParamsOptions): void;
|
|
1634
|
-
embed3dConformersResultWithParams_(num_confs: number, params: EmbedParams): EmbedMultipleConfsResult;
|
|
1635
|
-
embed3dConformersResult_(num_confs: number, params?: EmbedParams | EmbedParamsOptions): EmbedMultipleConfsResult;
|
|
1636
|
-
embed3dConformersWithParams_(num_confs: number, params: EmbedParams): void;
|
|
1637
|
-
embed3dConformers_(num_confs: number, params?: EmbedParams | EmbedParamsOptions): void;
|
|
1638
|
-
findChiralCenters(include_unassigned?: boolean): Array<[number, string]>;
|
|
1639
|
-
/**
|
|
1640
|
-
* Sanitized components in source order, including conformers; self is unchanged.
|
|
1641
|
-
*/
|
|
1642
|
-
fragments(): Molecule[];
|
|
1643
|
-
static fromMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
|
|
1644
|
-
static fromMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
|
|
1645
|
-
static fromMolWithParams(text: string, params: SdfReadParams): Molecule;
|
|
1646
|
-
static fromMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
1647
|
-
static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): Molecule;
|
|
1648
|
-
static fromSdfWithParams(text: string, params: SdfReadParams): Molecule;
|
|
1649
|
-
static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
1650
|
-
static fromSmilesWithParams(smiles: string, params: SmilesParseParams): Molecule;
|
|
1651
|
-
static fromSmilesWithSanitize(smiles: string, sanitize: boolean): Molecule;
|
|
1652
|
-
static fromSmiles(smiles: string, params?: SmilesParseParams | SmilesParseParamsOptions): Molecule;
|
|
1653
|
-
static fromXyzBlock(text: string): Molecule;
|
|
1654
|
-
has2dCoordinates(): boolean;
|
|
1655
|
-
hasValenceViolation(atom_id: number): boolean;
|
|
1656
|
-
kekulizeBondsWithParams_(params: KekulizeParams): void;
|
|
1657
|
-
kekulizeBonds_(params?: KekulizeParams | KekulizeParamsOptions): void;
|
|
1658
|
-
/**
|
|
1659
|
-
* Most atoms, last on ties. Empty input throws OperationError.
|
|
1660
|
-
*/
|
|
1661
|
-
largestFragment(): Molecule;
|
|
1662
|
-
mmffEnergyGradientWithParams(params: MmffEvaluationParams): MmffEnergyGradient | null;
|
|
1663
|
-
mmffEnergyGradient(params?: MmffEvaluationParams | MmffEvaluationParamsOptions): MmffEnergyGradient | null;
|
|
1664
|
-
mmffForceFieldWithParams(params: MmffForceFieldParams): MolecularForceField;
|
|
1665
|
-
mmffForceField(params?: MmffForceFieldParams | MmffForceFieldParamsOptions): MolecularForceField;
|
|
1666
|
-
mmffHasAllMoleculeParams(): boolean;
|
|
1667
|
-
mmffPropertiesWithParams(params: MmffPropertiesParams): MmffProperties;
|
|
1668
|
-
mmffProperties(params?: MmffPropertiesParams | MmffPropertiesParamsOptions): MmffProperties;
|
|
1669
|
-
/**
|
|
1670
|
-
* Returns the molecule name, or an empty string when no name is stored.
|
|
1671
|
-
*/
|
|
1672
|
-
nameOrEmpty(): string;
|
|
1673
|
-
/**
|
|
1674
|
-
* Creates an empty molecule.
|
|
1675
|
-
*/
|
|
1676
|
-
static new(): Molecule;
|
|
1677
|
-
num3dConformers(): number;
|
|
1678
|
-
/**
|
|
1679
|
-
* Number of atoms in the molecular graph.
|
|
1680
|
-
*/
|
|
1681
|
-
numAtoms(): number;
|
|
1682
|
-
/**
|
|
1683
|
-
* Number of bonds in the molecular graph.
|
|
1684
|
-
*/
|
|
1685
|
-
numBonds(): number;
|
|
1686
|
-
/**
|
|
1687
|
-
* Returns the number of 3D conformers.
|
|
1688
|
-
*/
|
|
1689
|
-
numConformers3d(): number;
|
|
1690
|
-
perceiveStereochemistry(): void;
|
|
1691
|
-
potentialStereoWithParams(params: PotentialStereoParams): PotentialStereoResult;
|
|
1692
|
-
potentialStereo(params?: PotentialStereoParams | PotentialStereoParamsOptions): PotentialStereoResult;
|
|
1693
|
-
properties(): MoleculeProperties;
|
|
1694
|
-
/**
|
|
1695
|
-
* Returns user/computed property names in stable source insertion order.
|
|
1696
|
-
*/
|
|
1697
|
-
propertyKeys(): string[];
|
|
1698
|
-
/**
|
|
1699
|
-
* Returns a String-tag property, or an empty string when it is absent.
|
|
1700
|
-
* Wrong value kinds and invalid UTF-8 propagate as binding errors.
|
|
1701
|
-
*/
|
|
1702
|
-
propertyOrEmpty(key: string): string;
|
|
1703
|
-
property(key: string): PropertyValue | null;
|
|
1704
|
-
static readMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
|
|
1705
|
-
static readMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
|
|
1706
|
-
static readMolWithParams(text: string, params: SdfReadParams): Molecule;
|
|
1707
|
-
static readMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
1708
|
-
static readSdfWithParams(text: string, params: SdfReadParams): Molecule;
|
|
1709
|
-
static readSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
|
|
1710
|
-
static readXyz(text: string): Molecule;
|
|
1711
|
-
removeHydrogensWithParams_(params: RemoveHsParams): void;
|
|
1712
|
-
removeHydrogens_(params?: RemoveHsParams | RemoveHsParamsOptions): void;
|
|
1713
|
-
sanitizeWithParams_(params: SanitizeParams): void;
|
|
1714
|
-
sanitizeWithParams(params: SanitizeParams): Molecule;
|
|
1715
|
-
sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
|
|
1716
|
-
sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
|
|
1717
|
-
/**
|
|
1718
|
-
* Returns SDF data-field names in their source order, including duplicates.
|
|
1719
|
-
*/
|
|
1720
|
-
sdfDataFieldNames(): string[];
|
|
1721
|
-
/**
|
|
1722
|
-
* Returns the first SDF data-field value with `name`, or an empty string.
|
|
1723
|
-
*/
|
|
1724
|
-
sdfDataFieldOrEmpty(name: string): string;
|
|
1725
|
-
set2dCoordinatesWithParams_(coordinates: number[][], params: Coordinate2DInputParams): void;
|
|
1726
|
-
set2dCoordinates_(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): void;
|
|
1727
|
-
set3dCoordinatesWithParams_(coordinates: number[][], params: Replace3DCoordinatesParams): void;
|
|
1728
|
-
set3dCoordinates_(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): void;
|
|
1729
|
-
setAtomPositionWithParams_(atom: number, position: [number, number, number], params: AtomPositionParams): void;
|
|
1730
|
-
setAtomPosition_(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): void;
|
|
1731
|
-
/**
|
|
1732
|
-
* Set metadata in place; COW keeps other molecule copies unchanged.
|
|
1733
|
-
*/
|
|
1734
|
-
setAtomProperty_(atom: number, key: string, value: boolean | number | string | number[] | string[]): void;
|
|
1735
|
-
setOnly3dConformerWithParams_(coordinates: number[][], params: Coordinate3DInputParams): number;
|
|
1736
|
-
setOnly3dConformer_(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
|
|
1737
|
-
tetrahedralStereo(): TetrahedralStereo[];
|
|
1738
|
-
toBuilder(): MoleculeBuilder;
|
|
1739
|
-
toCxSmilesWithParams(params: CxSmilesWriteParams): string;
|
|
1740
|
-
toCxSmiles(params?: CxSmilesWriteParams | CxSmilesWriteParamsOptions): string;
|
|
1741
|
-
toFragmentCxSmilesWithParams(params: FragmentCxSmilesWriteParams): string;
|
|
1742
|
-
toFragmentCxSmiles(atoms: number[], params?: FragmentCxSmilesWriteParams | FragmentCxSmilesWriteParamsOptions): string;
|
|
1743
|
-
toFragmentSmilesWithParams(params: FragmentSmilesWriteParams): string;
|
|
1744
|
-
toFragmentSmiles(atoms: number[], params?: FragmentSmilesWriteParams | FragmentSmilesWriteParamsOptions): string;
|
|
1745
|
-
toMolWithParams(params: MolBlockWriteParams): string;
|
|
1746
|
-
toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1747
|
-
toRandomSmilesWithParams(count: number, seed: number, params: RandomSmilesWriteParams): string[];
|
|
1748
|
-
toRandomSmiles(count: number, seed: number, params?: RandomSmilesWriteParams | RandomSmilesWriteParamsOptions): string[];
|
|
1749
|
-
toSdf2dWithParams(params: MolBlockWriteParams): string;
|
|
1750
|
-
toSdf2d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1751
|
-
toSdf3dWithParams(params: MolBlockWriteParams): string;
|
|
1752
|
-
toSdf3d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1753
|
-
toSdfWithParams(params: MolBlockWriteParams): string;
|
|
1754
|
-
toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1755
|
-
toSmilesWithParams(params: SmilesWriteParams): string;
|
|
1756
|
-
toSmiles(params?: SmilesWriteParams | SmilesWriteParamsOptions): string;
|
|
1757
|
-
toXyzWithParams(params: XyzWriteParams): string;
|
|
1758
|
-
toXyz(params?: XyzWriteParams | XyzWriteParamsOptions): string;
|
|
1759
|
-
topology(): TopologyBlock;
|
|
1760
|
-
uffEnergyGradientWithParams(params: UffEvaluationParams): UffEnergyGradient;
|
|
1761
|
-
uffEnergyGradient(params?: UffEvaluationParams | UffEvaluationParamsOptions): UffEnergyGradient;
|
|
1762
|
-
uffForceFieldWithParams(params: UffForceFieldParams): MolecularForceField;
|
|
1763
|
-
uffForceField(params?: UffForceFieldParams | UffForceFieldParamsOptions): MolecularForceField;
|
|
1764
|
-
uffHasAllMoleculeParams(): boolean;
|
|
1765
|
-
with2dCoordinateBlockWithParams(coordinates: number[][], params: Coordinate2DInputParams): Molecule;
|
|
1766
|
-
with2dCoordinateBlock(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): Molecule;
|
|
1767
|
-
with3dConformerResultWithParams(params: EmbedParams): EmbedMoleculeResult;
|
|
1768
|
-
with3dConformerResult(params?: EmbedParams | EmbedParamsOptions): EmbedMoleculeResult;
|
|
1769
|
-
with3dConformerWithParams(params: EmbedParams): Molecule;
|
|
1770
|
-
with3dConformer(params?: EmbedParams | EmbedParamsOptions): Molecule;
|
|
1771
|
-
with3dConformersResultWithParams(num_confs: number, params: EmbedParams): EmbedMultipleConfsResult;
|
|
1772
|
-
with3dConformersResult(num_confs: number, params?: EmbedParams | EmbedParamsOptions): EmbedMultipleConfsResult;
|
|
1773
|
-
with3dConformersWithParams(num_confs: number, params: EmbedParams): Molecule;
|
|
1774
|
-
with3dConformers(num_confs: number, params?: EmbedParams | EmbedParamsOptions): Molecule;
|
|
1775
|
-
with3dCoordinatesWithParams(coordinates: number[][], params: Replace3DCoordinatesParams): Molecule;
|
|
1776
|
-
with3dCoordinates(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): Molecule;
|
|
1777
|
-
withAdded3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
|
|
1778
|
-
withAdded3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
|
|
1779
|
-
withAlignedConformersWithParams(params: ConformerAlignmentParameters): [Molecule, ConformerAlignmentReport];
|
|
1780
|
-
withAlignedConformers(params?: ConformerAlignmentParameters | ConformerAlignmentParametersOptions): [Molecule, ConformerAlignmentReport];
|
|
1781
|
-
withAlignmentToWithParams(reference: Molecule, params: AlignmentParameters): [Molecule, AlignmentResult];
|
|
1782
|
-
withAlignmentTo(reference: Molecule, params?: AlignmentParameters | AlignmentParametersOptions): [Molecule, AlignmentResult];
|
|
1783
|
-
withAssignedAromaticityWithParams(params: AromaticityParams): Molecule;
|
|
1784
|
-
withAssignedAromaticity(params?: AromaticityParams | AromaticityParamsOptions): Molecule;
|
|
1785
|
-
withAssignedRadicals(): Molecule;
|
|
1786
|
-
withAssignedRingFamiliesWithParams(params: RingSearchParams): Molecule;
|
|
1787
|
-
withAssignedRingFamilies(params?: RingSearchParams | RingSearchParamsOptions): Molecule;
|
|
1788
|
-
withAssignedRings(): Molecule;
|
|
1789
|
-
withAssignedValenceWithParams(params: ValenceParams): Molecule;
|
|
1790
|
-
withAssignedValence(params?: ValenceParams | ValenceParamsOptions): Molecule;
|
|
1791
|
-
withAtomPositionWithParams(atom: number, position: [number, number, number], params: AtomPositionParams): Molecule;
|
|
1792
|
-
withAtomPosition(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): Molecule;
|
|
1793
|
-
/**
|
|
1794
|
-
* Return a new molecule; the receiver and its shared copies are unchanged.
|
|
1795
|
-
*/
|
|
1796
|
-
withAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): Molecule;
|
|
1797
|
-
withChiralTagsFromStructureWithParams(params: StructureTagParams): Molecule;
|
|
1798
|
-
withChiralTagsFromStructure(params?: StructureTagParams | StructureTagParamsOptions): Molecule;
|
|
1799
|
-
withCipLabelsWithOptions(options: CipLabelOptions): Molecule;
|
|
1800
|
-
withCipLabels(options?: CipLabelOptions | CipLabelOptionsOptions): Molecule;
|
|
1801
|
-
withCleared3dConformers(): Molecule;
|
|
1802
|
-
withHydrogensWithParams(params: AddHsParams): Molecule;
|
|
1803
|
-
withHydrogens(params?: AddHsParams | AddHsParamsOptions): Molecule;
|
|
1804
|
-
withKekulizedBondsWithParams(params: KekulizeParams): Molecule;
|
|
1805
|
-
withKekulizedBonds(params?: KekulizeParams | KekulizeParamsOptions): Molecule;
|
|
1806
|
-
withMmffOptimizedConformersWithParams(params: MmffConformerOptimizationParams): MmffOptimizeMoleculeConfsResult;
|
|
1807
|
-
withMmffOptimizedConformers(params?: MmffConformerOptimizationParams | MmffConformerOptimizationParamsOptions): MmffOptimizeMoleculeConfsResult;
|
|
1808
|
-
withMmffOptimizedWithParams(params: MmffOptimizationParams): MmffOptimizeMoleculeResult;
|
|
1809
|
-
withMmffOptimized(params?: MmffOptimizationParams | MmffOptimizationParamsOptions): MmffOptimizeMoleculeResult;
|
|
1810
|
-
/**
|
|
1811
|
-
* Returns a molecule with its name replaced.
|
|
1812
|
-
*/
|
|
1813
|
-
withName(name: string): Molecule;
|
|
1814
|
-
withOnly3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
|
|
1815
|
-
withOnly3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
|
|
1816
|
-
/**
|
|
1817
|
-
* Returns a molecule with a string property replaced or inserted.
|
|
1818
|
-
*/
|
|
1819
|
-
withProperty(key: string, value: string): Molecule;
|
|
1820
|
-
/**
|
|
1821
|
-
* Returns a molecule with an SDF data field appended.
|
|
1822
|
-
*/
|
|
1823
|
-
withSdfDataField(key: string, value: string): Molecule;
|
|
1824
|
-
withUffOptimizedConformersWithParams(params: UffConformerOptimizationParams): UffConformerOptimizationResult;
|
|
1825
|
-
withUffOptimizedConformers(params?: UffConformerOptimizationParams | UffConformerOptimizationParamsOptions): UffConformerOptimizationResult;
|
|
1826
|
-
withUffOptimizedWithParams(params: UffOptimizationParams): UffOptimizationResult;
|
|
1827
|
-
withUffOptimized(params?: UffOptimizationParams | UffOptimizationParamsOptions): UffOptimizationResult;
|
|
1828
|
-
withoutHydrogensWithParams(params: RemoveHsParams): Molecule;
|
|
1829
|
-
withoutHydrogens(params?: RemoveHsParams | RemoveHsParamsOptions): Molecule;
|
|
1830
|
-
writeMolWithParams(path: string, params: MolBlockWriteParams): void;
|
|
1831
|
-
writeMol(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
|
|
1832
|
-
writeSdfFilesWithParams(directory: string, file_name: string | null, params: MolBlockWriteParams): string;
|
|
1833
|
-
writeSdfFiles(directory: string, file_name: string | null, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
1834
|
-
writeSdfWithParams(path: string, params: MolBlockWriteParams): void;
|
|
1835
|
-
writeSdf(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
|
|
1836
|
-
writeXyzWithParams(path: string, params: XyzWriteParams): void;
|
|
1837
|
-
writeXyz(path: string, params?: XyzWriteParams | XyzWriteParamsOptions): void;
|
|
1838
|
-
}
|
|
1839
|
-
|
|
1840
|
-
export class MoleculeBatch {
|
|
1841
|
-
private constructor();
|
|
1842
|
-
free(): void;
|
|
1843
|
-
[Symbol.dispose](): void;
|
|
1844
|
-
dgBoundsMatrixListWithParams(params: BatchQueryParams): (number[][] | null)[];
|
|
1845
|
-
dgBoundsMatrixList(params?: BatchQueryParams | BatchQueryParamsOptions): (number[][] | null)[];
|
|
1846
|
-
errorMode(): BatchErrorMode;
|
|
1847
|
-
errors(): BatchError[];
|
|
1848
|
-
static fromDatasetIndices(dataset: SdfDataset, indices: number[] | Uint32Array, error_mode: BatchErrorMode): MoleculeBatch;
|
|
1849
|
-
static fromRecords(records: BatchRecord[], mode: BatchErrorMode): MoleculeBatch;
|
|
1850
|
-
static fromSdfRecordsWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null): MoleculeBatch;
|
|
1851
|
-
static fromSdfRecords(text: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
|
|
1852
|
-
static fromSmilesListWithParams(smiles: string[], parse: SmilesParseParams, params: BatchParams): MoleculeBatch;
|
|
1853
|
-
static fromSmilesList(smiles: string[], parse?: SmilesParseParams | SmilesParseParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1854
|
-
get(index: number): BatchRecord | null;
|
|
1855
|
-
invalidCount(): number;
|
|
1856
|
-
invalidMask(): boolean[];
|
|
1857
|
-
isEmpty(): boolean;
|
|
1858
|
-
len(): number;
|
|
1859
|
-
parallelJobs(): number | null;
|
|
1860
|
-
progressBar(): boolean | null;
|
|
1861
|
-
static readSdfWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null, progress_bar: boolean): MoleculeBatch;
|
|
1862
|
-
static readSdf(path: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
|
|
1863
|
-
records(): BatchRecord[];
|
|
1864
|
-
sanitizeWithParams(options: SanitizeParams, params: BatchParams): MoleculeBatch;
|
|
1865
|
-
sanitize(options?: SanitizeParams | SanitizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1866
|
-
toList(): (Molecule | null)[];
|
|
1867
|
-
toSmilesListWithParams(options: SmilesWriteParams, params: BatchQueryParams): (string | null)[];
|
|
1868
|
-
toSmilesList(options?: SmilesWriteParams | SmilesWriteParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (string | null)[];
|
|
1869
|
-
validCount(): number;
|
|
1870
|
-
validMask(): boolean[];
|
|
1871
|
-
withHydrogensWithParams(options: AddHsParams, params: BatchParams): MoleculeBatch;
|
|
1872
|
-
withHydrogens(options?: AddHsParams | AddHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1873
|
-
withKekulizedBondsWithParams(options: KekulizeParams, params: BatchParams): MoleculeBatch;
|
|
1874
|
-
withKekulizedBonds(options?: KekulizeParams | KekulizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1875
|
-
withParallelJobs(n_jobs: number | null): MoleculeBatch;
|
|
1876
|
-
withProgressBar(progress_bar: boolean | null): MoleculeBatch;
|
|
1877
|
-
withValidRecords(): MoleculeBatch;
|
|
1878
|
-
withoutHydrogensWithParams(options: RemoveHsParams, params: BatchParams): MoleculeBatch;
|
|
1879
|
-
withoutHydrogens(options?: RemoveHsParams | RemoveHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
|
|
1880
|
-
writeSdfFilesWithParams(directory: string, params: BatchExportParams, filenames: (string | null)[] | null, report_path: string | null): BatchExportReport;
|
|
1881
|
-
writeSdfFiles(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
|
|
1882
|
-
writeSdfWithParams(path: string, params: BatchExportParams, report_path: string | null): BatchExportReport;
|
|
1883
|
-
writeSdf(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
|
|
1884
|
-
}
|
|
1885
|
-
|
|
1886
|
-
export class MoleculeBuilder {
|
|
1887
|
-
free(): void;
|
|
1888
|
-
[Symbol.dispose](): void;
|
|
1889
|
-
add2dConformer(coordinates: number[][]): number;
|
|
1890
|
-
add3dConformer(coordinates: number[][]): number;
|
|
1891
|
-
addAtom(atom: AtomSpec): number;
|
|
1892
|
-
addBond(bond: BondSpec): number;
|
|
1893
|
-
addStereoGroup(group: StereoGroup): number;
|
|
1894
|
-
addSubstanceGroup(group: SubstanceGroup): number;
|
|
1895
|
-
atoms(): Atom[];
|
|
1896
|
-
bondBetweenAtoms(begin: number, end: number): number | null;
|
|
1897
|
-
bonds(): Bond[];
|
|
1898
|
-
build(): Molecule;
|
|
1899
|
-
coordinates(): CoordinateBlock;
|
|
1900
|
-
degree(atom: number): number;
|
|
1901
|
-
static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): MoleculeBuilder;
|
|
1902
|
-
neighborBonds(atom: number): number[];
|
|
1903
|
-
constructor();
|
|
1904
|
-
properties(): MoleculeProperties;
|
|
1905
|
-
removeBondBetweenAtoms(begin: number, end: number): boolean;
|
|
1906
|
-
set2dCoordinates(coordinates: number[][]): void;
|
|
1907
|
-
setAtomFormalCharge(atom: number, charge: number): void;
|
|
1908
|
-
setBondOrder(bond: number, order: BondOrder | string): void;
|
|
1909
|
-
stereoGroups(): StereoGroup[];
|
|
1910
|
-
substanceGroups(): SubstanceGroup[];
|
|
1911
|
-
withName(name: string): MoleculeBuilder;
|
|
1912
|
-
withProperties(properties: MoleculeProperties): MoleculeBuilder;
|
|
1913
|
-
withProperty(key: string, value: string): MoleculeBuilder;
|
|
1914
|
-
withSdfDataField(key: string, value: string): MoleculeBuilder;
|
|
1915
|
-
}
|
|
1916
|
-
|
|
1917
|
-
export class MoleculeOpSpec {
|
|
1918
|
-
private constructor();
|
|
1919
|
-
free(): void;
|
|
1920
|
-
[Symbol.dispose](): void;
|
|
1921
|
-
readonly access: { read: number; write: number };
|
|
1922
|
-
readonly autoRemap: number;
|
|
1923
|
-
readonly cipState: string;
|
|
1924
|
-
readonly derivedEffects: { recompute: number; preserve: number; invalidate: number; operationDefined: number };
|
|
1925
|
-
readonly domain: string;
|
|
1926
|
-
readonly implFn: string;
|
|
1927
|
-
readonly ioRoundtrip: boolean;
|
|
1928
|
-
readonly kind: string;
|
|
1929
|
-
readonly mayMutate: number;
|
|
1930
|
-
readonly method: string;
|
|
1931
|
-
readonly output: string;
|
|
1932
|
-
readonly parity: ParityPolicy;
|
|
1933
|
-
readonly requiresMapping: string;
|
|
1934
|
-
readonly resultType: string;
|
|
1935
|
-
readonly semanticPreconditions: number;
|
|
1936
|
-
readonly status: FunctionStatus;
|
|
1937
|
-
}
|
|
1938
|
-
|
|
1939
|
-
export class MoleculeProperties {
|
|
1940
|
-
private constructor();
|
|
1941
|
-
free(): void;
|
|
1942
|
-
[Symbol.dispose](): void;
|
|
1943
|
-
computedPropNames(): string[];
|
|
1944
|
-
isPropComputed(key: string): boolean;
|
|
1945
|
-
name(): string | null;
|
|
1946
|
-
prop(key: string): PropertyValue | null;
|
|
1947
|
-
props(): Map<string, PropertyValue>;
|
|
1948
|
-
sdfDataFields(): [string, string][];
|
|
1949
|
-
sdfPropertyLists(): SdfPropertyList[];
|
|
1950
|
-
}
|
|
1951
|
-
|
|
1952
|
-
export class OperationError {
|
|
1953
|
-
private constructor();
|
|
1954
|
-
free(): void;
|
|
1955
|
-
[Symbol.dispose](): void;
|
|
1956
|
-
readonly cause: Error | null;
|
|
1957
|
-
readonly domain: string;
|
|
1958
|
-
readonly kind: string;
|
|
1959
|
-
readonly message: string;
|
|
1960
|
-
}
|
|
1961
|
-
|
|
1962
|
-
export class OperationInvariantEntry {
|
|
1963
|
-
private constructor();
|
|
1964
|
-
free(): void;
|
|
1965
|
-
[Symbol.dispose](): void;
|
|
1966
|
-
readonly operation: MoleculeOpSpec;
|
|
1967
|
-
readonly profile: string;
|
|
1968
|
-
}
|
|
1969
|
-
|
|
1970
|
-
export class ParityMatrixEntry {
|
|
1971
|
-
private constructor();
|
|
1972
|
-
free(): void;
|
|
1973
|
-
[Symbol.dispose](): void;
|
|
1974
|
-
readonly feature: FeatureSpec;
|
|
1975
|
-
readonly operation: MoleculeOpSpec;
|
|
1976
|
-
readonly profile: string;
|
|
1977
|
-
readonly rdkitVersion: string | null;
|
|
1978
|
-
}
|
|
1979
|
-
|
|
1980
|
-
export enum ParityPolicy {
|
|
1981
|
-
NotApplicable = 0,
|
|
1982
|
-
RequiredWhenSupported = 1,
|
|
1983
|
-
RequiredNow = 2,
|
|
1984
|
-
}
|
|
1985
|
-
|
|
1986
|
-
export class PotentialStereoCenter {
|
|
1987
|
-
private constructor();
|
|
1988
|
-
free(): void;
|
|
1989
|
-
[Symbol.dispose](): void;
|
|
1990
|
-
readonly index: number;
|
|
1991
|
-
readonly kind: string;
|
|
1992
|
-
}
|
|
1993
|
-
|
|
1994
|
-
export enum PotentialStereoDescriptor {
|
|
1995
|
-
None = 0,
|
|
1996
|
-
TetrahedralClockwise = 1,
|
|
1997
|
-
TetrahedralCounterclockwise = 2,
|
|
1998
|
-
BondCis = 3,
|
|
1999
|
-
BondTrans = 4,
|
|
2000
|
-
BondAtropCw = 5,
|
|
2001
|
-
BondAtropCcw = 6,
|
|
2002
|
-
}
|
|
2003
|
-
|
|
2004
|
-
export class PotentialStereoError {
|
|
2005
|
-
private constructor();
|
|
2006
|
-
free(): void;
|
|
2007
|
-
[Symbol.dispose](): void;
|
|
2008
|
-
readonly cause: Error | null;
|
|
2009
|
-
readonly domain: string;
|
|
2010
|
-
readonly kind: string;
|
|
2011
|
-
readonly message: string;
|
|
2012
|
-
}
|
|
2013
|
-
|
|
2014
|
-
export class PotentialStereoInfo {
|
|
2015
|
-
private constructor();
|
|
2016
|
-
free(): void;
|
|
2017
|
-
[Symbol.dispose](): void;
|
|
2018
|
-
readonly centeredOn: PotentialStereoCenter;
|
|
2019
|
-
readonly controllingAtoms: Array<number | null>;
|
|
2020
|
-
readonly descriptor: PotentialStereoDescriptor;
|
|
2021
|
-
readonly permutation: number;
|
|
2022
|
-
readonly specified: PotentialStereoSpecified;
|
|
2023
|
-
readonly stereoType: PotentialStereoType;
|
|
2024
|
-
}
|
|
2025
|
-
|
|
2026
|
-
export class PotentialStereoParams {
|
|
2027
|
-
free(): void;
|
|
2028
|
-
[Symbol.dispose](): void;
|
|
2029
|
-
constructor(clean?: boolean, flag_possible?: boolean, allow_nontetrahedral?: boolean);
|
|
2030
|
-
allowNontetrahedral: boolean;
|
|
2031
|
-
clean: boolean;
|
|
2032
|
-
flagPossible: boolean;
|
|
2033
|
-
}
|
|
2034
|
-
|
|
2035
|
-
export class PotentialStereoResult {
|
|
2036
|
-
private constructor();
|
|
2037
|
-
free(): void;
|
|
2038
|
-
[Symbol.dispose](): void;
|
|
2039
|
-
readonly atomRanks: number[];
|
|
2040
|
-
readonly cleanedMolecule: Molecule | null;
|
|
2041
|
-
readonly ringRelations: RingStereoRelation[];
|
|
2042
|
-
readonly stereo: PotentialStereoInfo[];
|
|
2043
|
-
}
|
|
2044
|
-
|
|
2045
|
-
export enum PotentialStereoSpecified {
|
|
2046
|
-
Unspecified = 0,
|
|
2047
|
-
Specified = 1,
|
|
2048
|
-
Unknown = 2,
|
|
2049
|
-
}
|
|
2050
|
-
|
|
2051
|
-
export enum PotentialStereoType {
|
|
2052
|
-
AtomTetrahedral = 0,
|
|
2053
|
-
AtomSquarePlanar = 1,
|
|
2054
|
-
AtomTrigonalBipyramidal = 2,
|
|
2055
|
-
AtomOctahedral = 3,
|
|
2056
|
-
BondDouble = 4,
|
|
2057
|
-
BondCumuleneEven = 5,
|
|
2058
|
-
BondAtropisomer = 6,
|
|
2059
|
-
}
|
|
2060
|
-
|
|
2061
|
-
export class PropertyStringError {
|
|
2062
|
-
private constructor();
|
|
2063
|
-
free(): void;
|
|
2064
|
-
[Symbol.dispose](): void;
|
|
2065
|
-
kind(): PropertyValueKind;
|
|
2066
|
-
readonly cause: Error | null;
|
|
2067
|
-
readonly domain: string;
|
|
2068
|
-
readonly message: string;
|
|
2069
|
-
}
|
|
2070
|
-
|
|
2071
|
-
export class PropertyValue {
|
|
2072
|
-
private constructor();
|
|
2073
|
-
free(): void;
|
|
2074
|
-
[Symbol.dispose](): void;
|
|
2075
|
-
asBool(): boolean;
|
|
2076
|
-
asDouble(): number;
|
|
2077
|
-
asIntVector(): number[];
|
|
2078
|
-
asInt(): number;
|
|
2079
|
-
asStringVector(): string[];
|
|
2080
|
-
asString(): string;
|
|
2081
|
-
asUint(): number;
|
|
2082
|
-
kind(): PropertyValueKind;
|
|
2083
|
-
}
|
|
2084
|
-
|
|
2085
|
-
export class PropertyValueError {
|
|
2086
|
-
private constructor();
|
|
2087
|
-
free(): void;
|
|
2088
|
-
[Symbol.dispose](): void;
|
|
2089
|
-
actual(): PropertyValueKind;
|
|
2090
|
-
expected(): PropertyValueKind;
|
|
2091
|
-
readonly cause: Error | null;
|
|
2092
|
-
readonly domain: string;
|
|
2093
|
-
readonly kind: string;
|
|
2094
|
-
readonly message: string;
|
|
2095
|
-
}
|
|
2096
|
-
|
|
2097
|
-
export enum PropertyValueKind {
|
|
2098
|
-
String = 0,
|
|
2099
|
-
Int = 1,
|
|
2100
|
-
UInt = 2,
|
|
2101
|
-
IntVector = 3,
|
|
2102
|
-
Double = 4,
|
|
2103
|
-
Bool = 5,
|
|
2104
|
-
StringVector = 6,
|
|
2105
|
-
}
|
|
2106
|
-
|
|
2107
|
-
export class QueryGraph {
|
|
2108
|
-
private constructor();
|
|
2109
|
-
free(): void;
|
|
2110
|
-
[Symbol.dispose](): void;
|
|
2111
|
-
name(): string | null;
|
|
2112
|
-
numAtoms(): number;
|
|
2113
|
-
numBonds(): number;
|
|
2114
|
-
}
|
|
2115
|
-
|
|
2116
|
-
export class RandomSmilesWriteParams {
|
|
2117
|
-
free(): void;
|
|
2118
|
-
[Symbol.dispose](): void;
|
|
2119
|
-
constructor(isomeric_smiles?: boolean, kekule?: boolean, all_bonds_explicit?: boolean, all_hydrogens_explicit?: boolean);
|
|
2120
|
-
allBondsExplicit: boolean;
|
|
2121
|
-
allHydrogensExplicit: boolean;
|
|
2122
|
-
isomericSmiles: boolean;
|
|
2123
|
-
kekule: boolean;
|
|
2124
|
-
}
|
|
2125
|
-
|
|
2126
|
-
export class RemoveHsParams {
|
|
2127
|
-
free(): void;
|
|
2128
|
-
[Symbol.dispose](): void;
|
|
2129
|
-
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);
|
|
2130
|
-
removeAndTrackIsotopes: boolean;
|
|
2131
|
-
removeDefiningBondStereo: boolean;
|
|
2132
|
-
removeDegreeZero: boolean;
|
|
2133
|
-
removeDummyNeighbors: boolean;
|
|
2134
|
-
removeHigherDegrees: boolean;
|
|
2135
|
-
removeHydrides: boolean;
|
|
2136
|
-
removeInSgroups: boolean;
|
|
2137
|
-
removeIsotopes: boolean;
|
|
2138
|
-
removeMapped: boolean;
|
|
2139
|
-
removeNonimplicit: boolean;
|
|
2140
|
-
removeNontetrahedralNeighbors: boolean;
|
|
2141
|
-
removeOnlyHNeighbors: boolean;
|
|
2142
|
-
removeWithQuery: boolean;
|
|
2143
|
-
removeWithWedgedBond: boolean;
|
|
2144
|
-
sanitize: boolean;
|
|
2145
|
-
showWarnings: boolean;
|
|
2146
|
-
updateExplicitCount: boolean;
|
|
2147
|
-
}
|
|
2148
|
-
|
|
2149
|
-
export class Replace3DCoordinatesParams {
|
|
2150
|
-
free(): void;
|
|
2151
|
-
[Symbol.dispose](): void;
|
|
2152
|
-
constructor(conformer_id?: number);
|
|
2153
|
-
conformerId: number;
|
|
2154
|
-
}
|
|
2155
|
-
|
|
2156
|
-
export class RingSearchParams {
|
|
2157
|
-
free(): void;
|
|
2158
|
-
[Symbol.dispose](): void;
|
|
2159
|
-
constructor(include_dative_bonds?: boolean, include_hydrogen_bonds?: boolean);
|
|
2160
|
-
includeDativeBonds: boolean;
|
|
2161
|
-
includeHydrogenBonds: boolean;
|
|
2162
|
-
}
|
|
2163
|
-
|
|
2164
|
-
export class RingStereoRelation {
|
|
2165
|
-
private constructor();
|
|
2166
|
-
free(): void;
|
|
2167
|
-
[Symbol.dispose](): void;
|
|
2168
|
-
readonly atom: number;
|
|
2169
|
-
readonly other: number;
|
|
2170
|
-
readonly sameOrientation: boolean;
|
|
2171
|
-
}
|
|
2172
|
-
|
|
2173
|
-
export class SGroupBracket {
|
|
2174
|
-
private constructor();
|
|
2175
|
-
free(): void;
|
|
2176
|
-
[Symbol.dispose](): void;
|
|
2177
|
-
static new(points: [number, number, number][]): SGroupBracket;
|
|
2178
|
-
points(): [number, number, number][];
|
|
2179
|
-
}
|
|
2180
|
-
|
|
2181
|
-
export class SGroupCState {
|
|
2182
|
-
private constructor();
|
|
2183
|
-
free(): void;
|
|
2184
|
-
[Symbol.dispose](): void;
|
|
2185
|
-
bond(): number;
|
|
2186
|
-
static new(bond: number, value: [number, number, number]): SGroupCState;
|
|
2187
|
-
vector(): [number, number, number];
|
|
2188
|
-
}
|
|
2189
|
-
|
|
2190
|
-
export class SGroupDisplay {
|
|
2191
|
-
private constructor();
|
|
2192
|
-
free(): void;
|
|
2193
|
-
[Symbol.dispose](): void;
|
|
2194
|
-
brackets(): SGroupBracket[];
|
|
2195
|
-
}
|
|
2196
|
-
|
|
2197
|
-
export class SanitizeError {
|
|
2198
|
-
private constructor();
|
|
2199
|
-
free(): void;
|
|
2200
|
-
[Symbol.dispose](): void;
|
|
2201
|
-
readonly bits: number | null;
|
|
2202
|
-
readonly cause: Error | null;
|
|
2203
|
-
readonly domain: string;
|
|
2204
|
-
readonly kind: string;
|
|
2205
|
-
readonly message: string;
|
|
2206
|
-
readonly stage: SanitizeStage | null;
|
|
2207
|
-
readonly unknownBits: number | null;
|
|
2208
|
-
}
|
|
2209
|
-
|
|
2210
|
-
export class SanitizeOperations {
|
|
2211
|
-
private constructor();
|
|
2212
|
-
free(): void;
|
|
2213
|
-
[Symbol.dispose](): void;
|
|
2214
|
-
and(other: SanitizeOperations): SanitizeOperations;
|
|
2215
|
-
bits(): number;
|
|
2216
|
-
contains(operation: SanitizeOperations): boolean;
|
|
2217
|
-
static fromBits(bits: number): SanitizeOperations;
|
|
2218
|
-
isEmpty(): boolean;
|
|
2219
|
-
or(other: SanitizeOperations): SanitizeOperations;
|
|
2220
|
-
static readonly ADJUST_HS: SanitizeOperations;
|
|
2221
|
-
static readonly ALL: SanitizeOperations;
|
|
2222
|
-
static readonly CLEANUP_ATROPISOMERS: SanitizeOperations;
|
|
2223
|
-
static readonly CLEANUP_CHIRALITY: SanitizeOperations;
|
|
2224
|
-
static readonly CLEANUP_ORGANOMETALLICS: SanitizeOperations;
|
|
2225
|
-
static readonly CLEANUP: SanitizeOperations;
|
|
2226
|
-
static readonly FIND_RADICALS: SanitizeOperations;
|
|
2227
|
-
static readonly KEKULIZE: SanitizeOperations;
|
|
2228
|
-
static readonly NONE: SanitizeOperations;
|
|
2229
|
-
static readonly PROPERTIES: SanitizeOperations;
|
|
2230
|
-
static readonly SET_AROMATICITY: SanitizeOperations;
|
|
2231
|
-
static readonly SET_CONJUGATION: SanitizeOperations;
|
|
2232
|
-
static readonly SET_HYBRIDIZATION: SanitizeOperations;
|
|
2233
|
-
static readonly SYMM_RINGS: SanitizeOperations;
|
|
2234
|
-
}
|
|
2235
|
-
|
|
2236
|
-
export class SanitizeParams {
|
|
2237
|
-
free(): void;
|
|
2238
|
-
[Symbol.dispose](): void;
|
|
2239
|
-
constructor(operations?: SanitizeOperations | null);
|
|
2240
|
-
get operations(): SanitizeOperations;
|
|
2241
|
-
set operations(value: SanitizeOperations | null);
|
|
2242
|
-
}
|
|
2243
|
-
|
|
2244
|
-
export enum SanitizeStage {
|
|
2245
|
-
None = 0,
|
|
2246
|
-
Cleanup = 1,
|
|
2247
|
-
Properties = 2,
|
|
2248
|
-
SymmRings = 4,
|
|
2249
|
-
Kekulize = 8,
|
|
2250
|
-
FindRadicals = 16,
|
|
2251
|
-
SetAromaticity = 32,
|
|
2252
|
-
SetConjugation = 64,
|
|
2253
|
-
SetHybridization = 128,
|
|
2254
|
-
CleanupChirality = 256,
|
|
2255
|
-
AdjustHs = 512,
|
|
2256
|
-
CleanupOrganometallics = 1024,
|
|
2257
|
-
CleanupAtropisomers = 2048,
|
|
2258
|
-
}
|
|
2259
|
-
|
|
2260
|
-
export class SdfBatchIterator {
|
|
2261
|
-
private constructor();
|
|
2262
|
-
free(): void;
|
|
2263
|
-
[Symbol.dispose](): void;
|
|
2264
|
-
nextBatch(): MoleculeBatch | null;
|
|
2265
|
-
next(): IteratorResult<MoleculeBatch>;
|
|
2266
|
-
}
|
|
2267
|
-
|
|
2268
|
-
export enum SdfCoordinateMode {
|
|
2269
|
-
Preserve = 0,
|
|
2270
|
-
Require2D = 1,
|
|
2271
|
-
Require3D = 2,
|
|
2272
|
-
}
|
|
2273
|
-
|
|
2274
|
-
export class SdfDataset {
|
|
2275
|
-
private constructor();
|
|
2276
|
-
free(): void;
|
|
2277
|
-
[Symbol.dispose](): void;
|
|
2278
|
-
batches(size: number, error_mode: BatchErrorMode, n_jobs: number | null, progress_bar: boolean): SdfBatchIterator & IterableIterator<MoleculeBatch>;
|
|
2279
|
-
isEmpty(): boolean;
|
|
2280
|
-
iter(): SdfDatasetIterator & IterableIterator<SdfRecord>;
|
|
2281
|
-
len(): number;
|
|
2282
|
-
metadata(index: number): SdfRecordMetadata | null;
|
|
2283
|
-
static openWithParams(path: string, params: SdfReadParams): SdfDataset;
|
|
2284
|
-
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfDataset;
|
|
2285
|
-
path(): string;
|
|
2286
|
-
recordText(index: number): string;
|
|
2287
|
-
recordWithParams(index: number, params: SdfReadParams): SdfRecord;
|
|
2288
|
-
record(index: number, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
|
|
2289
|
-
}
|
|
2290
|
-
|
|
2291
|
-
export class SdfDatasetIterator {
|
|
2292
|
-
private constructor();
|
|
2293
|
-
free(): void;
|
|
2294
|
-
[Symbol.dispose](): void;
|
|
2295
|
-
next(): IteratorResult<SdfRecord>;
|
|
2296
|
-
}
|
|
2297
|
-
|
|
2298
|
-
export class SdfError {
|
|
2299
|
-
private constructor();
|
|
2300
|
-
free(): void;
|
|
2301
|
-
[Symbol.dispose](): void;
|
|
2302
|
-
readonly actual: string | null;
|
|
2303
|
-
readonly cause: Error | null;
|
|
2304
|
-
readonly domain: string;
|
|
2305
|
-
readonly expected: string | null;
|
|
2306
|
-
readonly kind: string;
|
|
2307
|
-
readonly message: string;
|
|
2308
|
-
}
|
|
2309
|
-
|
|
2310
|
-
export enum SdfFormat {
|
|
2311
|
-
V2000 = 0,
|
|
2312
|
-
V3000 = 1,
|
|
2313
|
-
}
|
|
2314
|
-
|
|
2315
|
-
export class SdfGraph {
|
|
2316
|
-
private constructor();
|
|
2317
|
-
free(): void;
|
|
2318
|
-
[Symbol.dispose](): void;
|
|
2319
|
-
readonly kind: string;
|
|
2320
|
-
readonly molecule: Molecule | null;
|
|
2321
|
-
readonly queryGraph: QueryGraph | null;
|
|
2322
|
-
}
|
|
2323
|
-
|
|
2324
|
-
export class SdfPropertyList {
|
|
2325
|
-
private constructor();
|
|
2326
|
-
free(): void;
|
|
2327
|
-
[Symbol.dispose](): void;
|
|
2328
|
-
name(): string;
|
|
2329
|
-
target(): SdfPropertyListTarget;
|
|
2330
|
-
values(): (PropertyValue | null)[];
|
|
2331
|
-
}
|
|
2332
|
-
|
|
2333
|
-
export enum SdfPropertyListTarget {
|
|
2334
|
-
Atom = 0,
|
|
2335
|
-
Bond = 1,
|
|
2336
|
-
}
|
|
2337
|
-
|
|
2338
|
-
/**
|
|
2339
|
-
* Typed snapshot of the concrete SDF reader failure and its source chain.
|
|
2340
|
-
*/
|
|
2341
|
-
export class SdfReadError {
|
|
2342
|
-
private constructor();
|
|
2343
|
-
free(): void;
|
|
2344
|
-
[Symbol.dispose](): void;
|
|
2345
|
-
readonly cause: Error | null;
|
|
2346
|
-
readonly context: Readonly<Record<string, string | number | bigint>>;
|
|
2347
|
-
readonly domain: string;
|
|
2348
|
-
readonly kind: string;
|
|
2349
|
-
readonly message: string;
|
|
2350
|
-
}
|
|
2351
|
-
|
|
2352
|
-
export class SdfReadParams {
|
|
2353
|
-
free(): void;
|
|
2354
|
-
[Symbol.dispose](): void;
|
|
2355
|
-
constructor(sanitize?: boolean, remove_hs?: boolean, strict_parsing?: boolean, expand_attachment_points?: boolean, process_property_lists?: boolean, coordinate_mode?: SdfCoordinateMode);
|
|
2356
|
-
coordinateMode: SdfCoordinateMode;
|
|
2357
|
-
expandAttachmentPoints: boolean;
|
|
2358
|
-
processPropertyLists: boolean;
|
|
2359
|
-
removeHs: boolean;
|
|
2360
|
-
sanitize: boolean;
|
|
2361
|
-
strictParsing: boolean;
|
|
2362
|
-
}
|
|
2363
|
-
|
|
2364
|
-
export class SdfReader {
|
|
2365
|
-
private constructor();
|
|
2366
|
-
free(): void;
|
|
2367
|
-
[Symbol.dispose](): void;
|
|
2368
|
-
batches(size?: number, error_mode?: BatchErrorMode, n_jobs?: number | null): SdfReaderBatchIterator & IterableIterator<MoleculeBatch>;
|
|
2369
|
-
static openWithParams(path: string, params: SdfReadParams): SdfReader;
|
|
2370
|
-
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfReader;
|
|
2371
|
-
params(): SdfReadParams;
|
|
2372
|
-
path(): string;
|
|
2373
|
-
}
|
|
2374
|
-
|
|
2375
|
-
export class SdfReaderBatchIterator {
|
|
2376
|
-
private constructor();
|
|
2377
|
-
free(): void;
|
|
2378
|
-
[Symbol.dispose](): void;
|
|
2379
|
-
nextBatch(): MoleculeBatch | null;
|
|
2380
|
-
next(): IteratorResult<MoleculeBatch>;
|
|
2381
|
-
}
|
|
2382
|
-
|
|
2383
|
-
export class SdfRecord {
|
|
2384
|
-
private constructor();
|
|
2385
|
-
free(): void;
|
|
2386
|
-
[Symbol.dispose](): void;
|
|
2387
|
-
dataField(name: string): string | null;
|
|
2388
|
-
dataFields(): [string, string][];
|
|
2389
|
-
static fromQueryGraph(query: QueryGraph, properties: MoleculeProperties): SdfRecord;
|
|
2390
|
-
static fromSdfWithParams(text: string, params: SdfReadParams): SdfRecord;
|
|
2391
|
-
static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
|
|
2392
|
-
graph(): SdfGraph;
|
|
2393
|
-
index(): number;
|
|
2394
|
-
molecule(): Molecule;
|
|
2395
|
-
properties(): MoleculeProperties;
|
|
2396
|
-
queryGraph(): QueryGraph;
|
|
2397
|
-
sourceCoordinateDim(): CoordinateDimension | null;
|
|
2398
|
-
substanceGroups(): SubstanceGroup[];
|
|
2399
|
-
title(): string | null;
|
|
2400
|
-
toMolWithParams(params: MolBlockWriteParams): string;
|
|
2401
|
-
toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
2402
|
-
toSdfWithParams(params: MolBlockWriteParams): string;
|
|
2403
|
-
toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
|
|
2404
|
-
}
|
|
2405
|
-
|
|
2406
|
-
export class SdfRecordMetadata {
|
|
2407
|
-
private constructor();
|
|
2408
|
-
free(): void;
|
|
2409
|
-
[Symbol.dispose](): void;
|
|
2410
|
-
byteLen(): bigint;
|
|
2411
|
-
byteOffset(): bigint;
|
|
2412
|
-
byteRange(): [bigint, bigint];
|
|
2413
|
-
index(): number;
|
|
2414
|
-
lineRange(): [number, number];
|
|
2415
|
-
title(): string | null;
|
|
2416
|
-
}
|
|
2417
|
-
|
|
2418
|
-
export class SdfRecordStream {
|
|
2419
|
-
private constructor();
|
|
2420
|
-
free(): void;
|
|
2421
|
-
[Symbol.dispose](): void;
|
|
2422
|
-
batches(size: number, error_mode: BatchErrorMode, n_jobs: number | null): SdfReaderBatchIterator & IterableIterator<MoleculeBatch>;
|
|
2423
|
-
bytesConsumed(): bigint;
|
|
2424
|
-
isEnd(): boolean;
|
|
2425
|
-
linesConsumed(): number;
|
|
2426
|
-
nextRecord(): SdfRecord | null;
|
|
2427
|
-
static openWithParams(path: string, params: SdfReadParams): SdfRecordStream;
|
|
2428
|
-
static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecordStream;
|
|
2429
|
-
recordsConsumed(): number;
|
|
2430
|
-
}
|
|
2431
|
-
|
|
2432
|
-
export class SmilesError {
|
|
2433
|
-
private constructor();
|
|
2434
|
-
free(): void;
|
|
2435
|
-
[Symbol.dispose](): void;
|
|
2436
|
-
readonly cause: any;
|
|
2437
|
-
readonly domain: string;
|
|
2438
|
-
readonly kind: string;
|
|
2439
|
-
readonly message: string;
|
|
2440
|
-
}
|
|
2441
|
-
|
|
2442
|
-
export class SmilesParseParams {
|
|
2443
|
-
free(): void;
|
|
2444
|
-
[Symbol.dispose](): void;
|
|
2445
|
-
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);
|
|
2446
|
-
allowCxsmiles: boolean;
|
|
2447
|
-
debugParse: boolean;
|
|
2448
|
-
parseName: boolean;
|
|
2449
|
-
removeHs: boolean;
|
|
2450
|
-
get replacements(): Map<string, string>;
|
|
2451
|
-
set replacements(value: Map<string, string> | Record<string, string> | null);
|
|
2452
|
-
sanitize: boolean;
|
|
2453
|
-
skipCleanup: boolean;
|
|
2454
|
-
strictCxsmiles: boolean;
|
|
2455
|
-
}
|
|
2456
|
-
|
|
2457
|
-
export class SmilesStereoError {
|
|
2458
|
-
private constructor();
|
|
2459
|
-
free(): void;
|
|
2460
|
-
[Symbol.dispose](): void;
|
|
2461
|
-
readonly actual: number | null;
|
|
2462
|
-
readonly cause: Error | null;
|
|
2463
|
-
readonly dimension: string | null;
|
|
2464
|
-
readonly domain: string;
|
|
2465
|
-
readonly expected: number | null;
|
|
2466
|
-
readonly field: string | null;
|
|
2467
|
-
readonly id: number | null;
|
|
2468
|
-
readonly kind: string;
|
|
2469
|
-
readonly message: string;
|
|
2470
|
-
}
|
|
2471
|
-
|
|
2472
|
-
export class SmilesWriteError {
|
|
2473
|
-
private constructor();
|
|
2474
|
-
free(): void;
|
|
2475
|
-
[Symbol.dispose](): void;
|
|
2476
|
-
readonly cause: any;
|
|
2477
|
-
readonly domain: string;
|
|
2478
|
-
readonly kind: string;
|
|
2479
|
-
readonly message: string;
|
|
2480
|
-
}
|
|
2481
|
-
|
|
2482
|
-
export class SmilesWriteParams {
|
|
2483
|
-
free(): void;
|
|
2484
|
-
[Symbol.dispose](): void;
|
|
2485
|
-
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);
|
|
2486
|
-
allBondsExplicit: boolean;
|
|
2487
|
-
allHydrogensExplicit: boolean;
|
|
2488
|
-
canonical: boolean;
|
|
2489
|
-
cleanStereo: boolean;
|
|
2490
|
-
ignoreAtomMapNumbers: boolean;
|
|
2491
|
-
includeDativeBonds: boolean;
|
|
2492
|
-
isomericSmiles: boolean;
|
|
2493
|
-
kekule: boolean;
|
|
2494
|
-
rootedAtAtom: number | null;
|
|
2495
|
-
}
|
|
2496
|
-
|
|
2497
|
-
export class StereoError {
|
|
2498
|
-
private constructor();
|
|
2499
|
-
free(): void;
|
|
2500
|
-
[Symbol.dispose](): void;
|
|
2501
|
-
readonly cause: Error | null;
|
|
2502
|
-
readonly domain: string;
|
|
2503
|
-
readonly kind: string;
|
|
2504
|
-
readonly message: string;
|
|
2505
|
-
}
|
|
2506
|
-
|
|
2507
|
-
export class StereoGroup {
|
|
2508
|
-
free(): void;
|
|
2509
|
-
[Symbol.dispose](): void;
|
|
2510
|
-
atoms(): number[];
|
|
2511
|
-
bonds(): number[];
|
|
2512
|
-
kind(): StereoGroupKind;
|
|
2513
|
-
constructor(kind: StereoGroupKind | string, atoms: number[], bonds?: number[]);
|
|
2514
|
-
}
|
|
2515
|
-
|
|
2516
|
-
export enum StereoGroupKind {
|
|
2517
|
-
Absolute = 0,
|
|
2518
|
-
Or = 1,
|
|
2519
|
-
And = 2,
|
|
2520
|
-
}
|
|
2521
|
-
|
|
2522
|
-
export class StereoReadError {
|
|
2523
|
-
private constructor();
|
|
2524
|
-
free(): void;
|
|
2525
|
-
[Symbol.dispose](): void;
|
|
2526
|
-
readonly cause: Error | null;
|
|
2527
|
-
readonly domain: string;
|
|
2528
|
-
readonly kind: string;
|
|
2529
|
-
readonly message: string;
|
|
2530
|
-
}
|
|
2531
|
-
|
|
2532
|
-
export class StructureTagParams {
|
|
2533
|
-
free(): void;
|
|
2534
|
-
[Symbol.dispose](): void;
|
|
2535
|
-
constructor(conformer_id?: number, replace_existing_tags?: boolean);
|
|
2536
|
-
conformerId: number;
|
|
2537
|
-
replaceExistingTags: boolean;
|
|
2538
|
-
}
|
|
2539
|
-
|
|
2540
|
-
export class SubstanceGroup {
|
|
2541
|
-
private constructor();
|
|
2542
|
-
free(): void;
|
|
2543
|
-
[Symbol.dispose](): void;
|
|
2544
|
-
crossingBondCorrespondence(): number[];
|
|
2545
|
-
cstates(): SGroupCState[];
|
|
2546
|
-
display(): SGroupDisplay | null;
|
|
2547
|
-
headCrossingBonds(): number[];
|
|
2548
|
-
id(): SubstanceGroupId;
|
|
2549
|
-
kind(): SubstanceGroupKind;
|
|
2550
|
-
static new(id: SubstanceGroupId, kind: SubstanceGroupKind): SubstanceGroup;
|
|
2551
|
-
}
|
|
2552
|
-
|
|
2553
|
-
export class SubstanceGroupId {
|
|
2554
|
-
private constructor();
|
|
2555
|
-
free(): void;
|
|
2556
|
-
[Symbol.dispose](): void;
|
|
2557
|
-
index(): number;
|
|
2558
|
-
static new(index: number): SubstanceGroupId;
|
|
2559
|
-
}
|
|
2560
|
-
|
|
2561
|
-
export class SubstanceGroupKind {
|
|
2562
|
-
private constructor();
|
|
2563
|
-
free(): void;
|
|
2564
|
-
[Symbol.dispose](): void;
|
|
2565
|
-
static Generic(value: string): SubstanceGroupKind;
|
|
2566
|
-
equals(other: SubstanceGroupKind): boolean;
|
|
2567
|
-
static readonly AnyPolymer: SubstanceGroupKind;
|
|
2568
|
-
static readonly Copolymer: SubstanceGroupKind;
|
|
2569
|
-
static readonly Crosslink: SubstanceGroupKind;
|
|
2570
|
-
static readonly Data: SubstanceGroupKind;
|
|
2571
|
-
static readonly Formulation: SubstanceGroupKind;
|
|
2572
|
-
static readonly Graft: SubstanceGroupKind;
|
|
2573
|
-
static readonly Mer: SubstanceGroupKind;
|
|
2574
|
-
static readonly MixtureComponent: SubstanceGroupKind;
|
|
2575
|
-
static readonly Mixture: SubstanceGroupKind;
|
|
2576
|
-
static readonly Modification: SubstanceGroupKind;
|
|
2577
|
-
static readonly Monomer: SubstanceGroupKind;
|
|
2578
|
-
static readonly MultipleGroup: SubstanceGroupKind;
|
|
2579
|
-
static readonly StructuralRepeatUnit: SubstanceGroupKind;
|
|
2580
|
-
static readonly Superatom: SubstanceGroupKind;
|
|
2581
|
-
readonly genericValue: string | null;
|
|
2582
|
-
}
|
|
2583
|
-
|
|
2584
|
-
export class SupportMatrixEntry {
|
|
2585
|
-
private constructor();
|
|
2586
|
-
free(): void;
|
|
2587
|
-
[Symbol.dispose](): void;
|
|
2588
|
-
readonly feature: FeatureSpec;
|
|
2589
|
-
readonly operation: MoleculeOpSpec | null;
|
|
2590
|
-
}
|
|
2591
|
-
|
|
2592
|
-
export class TemplateAttachment {
|
|
2593
|
-
free(): void;
|
|
2594
|
-
[Symbol.dispose](): void;
|
|
2595
|
-
label(): string;
|
|
2596
|
-
constructor(target: number, label: string);
|
|
2597
|
-
target(): number;
|
|
2598
|
-
}
|
|
2599
|
-
|
|
2600
|
-
export class TemplateAttachmentOrder {
|
|
2601
|
-
free(): void;
|
|
2602
|
-
[Symbol.dispose](): void;
|
|
2603
|
-
entries(): TemplateAttachment[];
|
|
2604
|
-
constructor(entries: TemplateAttachment[]);
|
|
2605
|
-
}
|
|
2606
|
-
|
|
2607
|
-
export class TemplateAttachmentOrderError {
|
|
2608
|
-
private constructor();
|
|
2609
|
-
free(): void;
|
|
2610
|
-
[Symbol.dispose](): void;
|
|
2611
|
-
readonly atomCount: number | null;
|
|
2612
|
-
readonly duplicatePosition: number | null;
|
|
2613
|
-
readonly firstPosition: number | null;
|
|
2614
|
-
readonly kind: string;
|
|
2615
|
-
readonly label: string | null;
|
|
2616
|
-
readonly mappingLen: number | null;
|
|
2617
|
-
readonly message: string;
|
|
2618
|
-
readonly position: number | null;
|
|
2619
|
-
readonly target: number | null;
|
|
2620
|
-
}
|
|
2621
|
-
|
|
2622
|
-
export class TetrahedralStereo {
|
|
2623
|
-
private constructor();
|
|
2624
|
-
free(): void;
|
|
2625
|
-
[Symbol.dispose](): void;
|
|
2626
|
-
readonly center: number;
|
|
2627
|
-
readonly ligands: LigandRef[];
|
|
2628
|
-
}
|
|
2629
|
-
|
|
2630
|
-
export class TopologyBlock {
|
|
2631
|
-
private constructor();
|
|
2632
|
-
free(): void;
|
|
2633
|
-
[Symbol.dispose](): void;
|
|
2634
|
-
readonly atoms: Atom[];
|
|
2635
|
-
readonly bonds: Bond[];
|
|
2636
|
-
readonly stereoGroups: StereoGroup[];
|
|
2637
|
-
readonly substanceGroups: SubstanceGroup[];
|
|
2638
|
-
}
|
|
2639
|
-
|
|
2640
|
-
export class TransformError {
|
|
2641
|
-
private constructor();
|
|
2642
|
-
free(): void;
|
|
2643
|
-
[Symbol.dispose](): void;
|
|
2644
|
-
readonly cause: Error | null;
|
|
2645
|
-
readonly domain: string;
|
|
2646
|
-
readonly kind: string;
|
|
2647
|
-
readonly message: string;
|
|
2648
|
-
}
|
|
2649
|
-
|
|
2650
|
-
export class UffConformerOptimizationParams {
|
|
2651
|
-
free(): void;
|
|
2652
|
-
[Symbol.dispose](): void;
|
|
2653
|
-
constructor(num_threads?: number, max_iterations?: number, vdw_threshold?: number, ignore_interfragment_interactions?: boolean);
|
|
2654
|
-
ignoreInterfragmentInteractions: boolean;
|
|
2655
|
-
maxIterations: number;
|
|
2656
|
-
numThreads: number;
|
|
2657
|
-
vdwThreshold: number;
|
|
2658
|
-
}
|
|
2659
|
-
|
|
2660
|
-
export class UffConformerOptimizationResult {
|
|
2661
|
-
private constructor();
|
|
2662
|
-
free(): void;
|
|
2663
|
-
[Symbol.dispose](): void;
|
|
2664
|
-
conformerResults(): UffConformerResult[];
|
|
2665
|
-
molecule(): Molecule;
|
|
2666
|
-
}
|
|
2667
|
-
|
|
2668
|
-
export class UffConformerResult {
|
|
2669
|
-
private constructor();
|
|
2670
|
-
free(): void;
|
|
2671
|
-
[Symbol.dispose](): void;
|
|
2672
|
-
conformerId(): number;
|
|
2673
|
-
energy(): number;
|
|
2674
|
-
needsMore(): boolean;
|
|
2675
|
-
statusCode(): number;
|
|
2676
|
-
}
|
|
2677
|
-
|
|
2678
|
-
export class UffEnergyGradient {
|
|
2679
|
-
private constructor();
|
|
2680
|
-
free(): void;
|
|
2681
|
-
[Symbol.dispose](): void;
|
|
2682
|
-
energy(): number;
|
|
2683
|
-
gradient(): number[];
|
|
2684
|
-
}
|
|
2685
|
-
|
|
2686
|
-
export class UffEvaluationParams {
|
|
2687
|
-
free(): void;
|
|
2688
|
-
[Symbol.dispose](): void;
|
|
2689
|
-
constructor(vdw_threshold?: number, conformer_id?: number | null, ignore_interfragment_interactions?: boolean);
|
|
2690
|
-
conformerId: number | null;
|
|
2691
|
-
ignoreInterfragmentInteractions: boolean;
|
|
2692
|
-
vdwThreshold: number;
|
|
2693
|
-
}
|
|
2694
|
-
|
|
2695
|
-
export class UffForceFieldError {
|
|
2696
|
-
private constructor();
|
|
2697
|
-
free(): void;
|
|
2698
|
-
[Symbol.dispose](): void;
|
|
2699
|
-
kind(): MolecularForceFieldErrorKind;
|
|
2700
|
-
requested(): number | null;
|
|
2701
|
-
readonly cause: Error | null;
|
|
2702
|
-
readonly message: string;
|
|
2703
|
-
}
|
|
2704
|
-
|
|
2705
|
-
export class UffForceFieldParams {
|
|
2706
|
-
free(): void;
|
|
2707
|
-
[Symbol.dispose](): void;
|
|
2708
|
-
constructor(conformer_id?: number | null, vdw_threshold?: number, ignore_interfragment_interactions?: boolean);
|
|
2709
|
-
conformerId: number | null;
|
|
2710
|
-
ignoreInterfragmentInteractions: boolean;
|
|
2711
|
-
vdwThreshold: number;
|
|
2712
|
-
}
|
|
2713
|
-
|
|
2714
|
-
export class UffOptimizationError {
|
|
2715
|
-
private constructor();
|
|
2716
|
-
free(): void;
|
|
2717
|
-
[Symbol.dispose](): void;
|
|
2718
|
-
kind(): UffOptimizationErrorKind;
|
|
2719
|
-
readonly cause: Error | null;
|
|
2720
|
-
readonly message: string;
|
|
2721
|
-
}
|
|
2722
|
-
|
|
2723
|
-
export class UffOptimizationErrorKind {
|
|
2724
|
-
private constructor();
|
|
2725
|
-
free(): void;
|
|
2726
|
-
[Symbol.dispose](): void;
|
|
2727
|
-
equals(other: UffOptimizationErrorKind): boolean;
|
|
2728
|
-
readonly requested: number | null;
|
|
2729
|
-
readonly variant: string;
|
|
2730
|
-
}
|
|
2731
|
-
|
|
2732
|
-
export class UffOptimizationParams {
|
|
2733
|
-
free(): void;
|
|
2734
|
-
[Symbol.dispose](): void;
|
|
2735
|
-
constructor(max_iterations?: number, vdw_threshold?: number, conformer_id?: number | null, ignore_interfragment_interactions?: boolean);
|
|
2736
|
-
conformerId: number | null;
|
|
2737
|
-
ignoreInterfragmentInteractions: boolean;
|
|
2738
|
-
maxIterations: number;
|
|
2739
|
-
vdwThreshold: number;
|
|
2740
|
-
}
|
|
2741
|
-
|
|
2742
|
-
export class UffOptimizationResult {
|
|
2743
|
-
private constructor();
|
|
2744
|
-
free(): void;
|
|
2745
|
-
[Symbol.dispose](): void;
|
|
2746
|
-
energy(): number;
|
|
2747
|
-
molecule(): Molecule;
|
|
2748
|
-
needsMore(): boolean;
|
|
2749
|
-
statusCode(): number;
|
|
2750
|
-
}
|
|
2751
|
-
|
|
2752
|
-
export class UffParameterError {
|
|
2753
|
-
private constructor();
|
|
2754
|
-
free(): void;
|
|
2755
|
-
[Symbol.dispose](): void;
|
|
2756
|
-
kind(): UffParameterErrorKind;
|
|
2757
|
-
readonly cause: Error | null;
|
|
2758
|
-
readonly message: string;
|
|
2759
|
-
}
|
|
2760
|
-
|
|
2761
|
-
export enum UffParameterErrorKind {
|
|
2762
|
-
Preparation = 0,
|
|
2763
|
-
ParameterTable = 1,
|
|
2764
|
-
Typing = 2,
|
|
2765
|
-
}
|
|
2766
|
-
|
|
2767
|
-
export class UffParameterQueryError {
|
|
2768
|
-
private constructor();
|
|
2769
|
-
free(): void;
|
|
2770
|
-
[Symbol.dispose](): void;
|
|
2771
|
-
readonly cause: Error | null;
|
|
2772
|
-
readonly domain: string;
|
|
2773
|
-
readonly kind: string;
|
|
2774
|
-
readonly message: string;
|
|
2775
|
-
}
|
|
2776
|
-
|
|
2777
|
-
export class ValenceError {
|
|
2778
|
-
private constructor();
|
|
2779
|
-
free(): void;
|
|
2780
|
-
[Symbol.dispose](): void;
|
|
2781
|
-
readonly atomCount: number | null;
|
|
2782
|
-
readonly atom: number | null;
|
|
2783
|
-
readonly atomicNumber: number | null;
|
|
2784
|
-
readonly begin: number | null;
|
|
2785
|
-
readonly bondCount: number | null;
|
|
2786
|
-
readonly bond: number | null;
|
|
2787
|
-
readonly calculated: number | null;
|
|
2788
|
-
readonly cause: Error | null;
|
|
2789
|
-
readonly domain: string;
|
|
2790
|
-
readonly end: number | null;
|
|
2791
|
-
readonly explicitValence: number | null;
|
|
2792
|
-
readonly explicit: number | null;
|
|
2793
|
-
readonly field: string | null;
|
|
2794
|
-
readonly formalCharge: number | null;
|
|
2795
|
-
readonly implicit: number | null;
|
|
2796
|
-
readonly kind: string;
|
|
2797
|
-
readonly message: string;
|
|
2798
|
-
readonly neighborAtom: number | null;
|
|
2799
|
-
readonly neighborHydrogens: number | null;
|
|
2800
|
-
readonly order: BondOrder | null;
|
|
2801
|
-
readonly phase: string | null;
|
|
2802
|
-
readonly physicalBonds: number | null;
|
|
2803
|
-
readonly reason: string | null;
|
|
2804
|
-
readonly value: number | null;
|
|
2805
|
-
}
|
|
2806
|
-
|
|
2807
|
-
export enum ValenceModel {
|
|
2808
|
-
RdkitLike = 0,
|
|
2809
|
-
}
|
|
2810
|
-
|
|
2811
|
-
export class ValenceParams {
|
|
2812
|
-
free(): void;
|
|
2813
|
-
[Symbol.dispose](): void;
|
|
2814
|
-
constructor(model?: ValenceModel, strict?: boolean);
|
|
2815
|
-
model: ValenceModel;
|
|
2816
|
-
strict: boolean;
|
|
2817
|
-
}
|
|
2818
|
-
|
|
2819
|
-
export class XyzReadError {
|
|
2820
|
-
private constructor();
|
|
2821
|
-
free(): void;
|
|
2822
|
-
[Symbol.dispose](): void;
|
|
2823
|
-
readonly cause: Error | null;
|
|
2824
|
-
readonly domain: string;
|
|
2825
|
-
readonly kind: string;
|
|
2826
|
-
readonly line: number | null;
|
|
2827
|
-
readonly message: string;
|
|
2828
|
-
readonly value: string | null;
|
|
2829
|
-
}
|
|
2830
|
-
|
|
2831
|
-
export class XyzWriteError {
|
|
2832
|
-
private constructor();
|
|
2833
|
-
free(): void;
|
|
2834
|
-
[Symbol.dispose](): void;
|
|
2835
|
-
readonly cause: Error | null;
|
|
2836
|
-
readonly domain: string;
|
|
2837
|
-
readonly id: number | null;
|
|
2838
|
-
readonly kind: string;
|
|
2839
|
-
readonly message: string;
|
|
2840
|
-
}
|
|
2841
|
-
|
|
2842
|
-
export class XyzWriteParams {
|
|
2843
|
-
free(): void;
|
|
2844
|
-
[Symbol.dispose](): void;
|
|
2845
|
-
constructor(conformer_id?: number | null, precision?: number);
|
|
2846
|
-
conformerId: number | null;
|
|
2847
|
-
precision: number;
|
|
2848
|
-
}
|
|
2849
|
-
|
|
2850
|
-
export function elementInfo(element: Element): ElementInfo;
|
|
2851
|
-
|
|
2852
|
-
export function featureSpec(name: string): FeatureSpec | null;
|
|
2853
|
-
|
|
2854
|
-
export function featureSpecs(): FeatureSpecIter;
|
|
2855
|
-
|
|
2856
|
-
export function operationInvariant(method: string): OperationInvariantEntry | null;
|
|
2857
|
-
|
|
2858
|
-
export function operationInvariantMatrix(): OperationInvariantEntry[];
|
|
2859
|
-
|
|
2860
|
-
export function operationParity(method: string): ParityMatrixEntry | null;
|
|
2861
|
-
|
|
2862
|
-
export function operationSpec(method: string): MoleculeOpSpec | null;
|
|
2863
|
-
|
|
2864
|
-
export function operationSpecs(): MoleculeOpSpec[];
|
|
2865
|
-
|
|
2866
|
-
export function parityMatrix(): ParityMatrixEntry[];
|
|
2867
|
-
|
|
2868
|
-
export function propertyValueToText(value: PropertyValue): string;
|
|
2869
|
-
|
|
2870
|
-
export function supportMatrix(): SupportMatrixEntry[];
|
|
2871
|
-
|
|
2872
|
-
/**
|
|
2873
|
-
* Returns the COSMolKit version through the binding-facing crate.
|
|
2874
|
-
*/
|
|
2875
|
-
export function version(): string;
|
|
2876
|
-
|
|
2877
|
-
export type InitInput = RequestInfo | URL | Response | BufferSource | WebAssembly.Module;
|
|
2878
|
-
|
|
2879
|
-
export interface InitOutput {
|
|
2880
|
-
readonly memory: WebAssembly.Memory;
|
|
2881
|
-
readonly __wbg_addhsparams_free: (a: number, b: number) => void;
|
|
2882
|
-
readonly __wbg_alignmentatommap_free: (a: number, b: number) => void;
|
|
2883
|
-
readonly __wbg_alignmenterror_free: (a: number, b: number) => void;
|
|
2884
|
-
readonly __wbg_alignmentparameters_free: (a: number, b: number) => void;
|
|
2885
|
-
readonly __wbg_alignmentresult_free: (a: number, b: number) => void;
|
|
2886
|
-
readonly __wbg_alignmenttransform_free: (a: number, b: number) => void;
|
|
2887
|
-
readonly __wbg_allconformerrmsdparameters_free: (a: number, b: number) => void;
|
|
2888
|
-
readonly __wbg_aromaticityerror_free: (a: number, b: number) => void;
|
|
2889
|
-
readonly __wbg_aromaticityparams_free: (a: number, b: number) => void;
|
|
2890
|
-
readonly __wbg_atom_free: (a: number, b: number) => void;
|
|
2891
|
-
readonly __wbg_atommetadata_free: (a: number, b: number) => void;
|
|
2892
|
-
readonly __wbg_atompositionparams_free: (a: number, b: number) => void;
|
|
2893
|
-
readonly __wbg_atomspec_free: (a: number, b: number) => void;
|
|
2894
|
-
readonly __wbg_batcherror_free: (a: number, b: number) => void;
|
|
2895
|
-
readonly __wbg_batchexportparams_free: (a: number, b: number) => void;
|
|
2896
|
-
readonly __wbg_batchexportreport_free: (a: number, b: number) => void;
|
|
2897
|
-
readonly __wbg_batchparams_free: (a: number, b: number) => void;
|
|
2898
|
-
readonly __wbg_batchqueryparams_free: (a: number, b: number) => void;
|
|
2899
|
-
readonly __wbg_batchrecord_free: (a: number, b: number) => void;
|
|
2900
|
-
readonly __wbg_batchvalidationerror_free: (a: number, b: number) => void;
|
|
2901
|
-
readonly __wbg_bestalignmentparameters_free: (a: number, b: number) => void;
|
|
2902
|
-
readonly __wbg_bond_free: (a: number, b: number) => void;
|
|
2903
|
-
readonly __wbg_bondspec_free: (a: number, b: number) => void;
|
|
2904
|
-
readonly __wbg_chemistryproblem_free: (a: number, b: number) => void;
|
|
2905
|
-
readonly __wbg_chemistryproblemerror_free: (a: number, b: number) => void;
|
|
2906
|
-
readonly __wbg_chemistryproblemreport_free: (a: number, b: number) => void;
|
|
2907
|
-
readonly __wbg_cipdescriptorerror_free: (a: number, b: number) => void;
|
|
2908
|
-
readonly __wbg_ciplabelererror_free: (a: number, b: number) => void;
|
|
2909
|
-
readonly __wbg_ciplabeloptions_free: (a: number, b: number) => void;
|
|
2910
|
-
readonly __wbg_conformer2d_free: (a: number, b: number) => void;
|
|
2911
|
-
readonly __wbg_conformer3d_free: (a: number, b: number) => void;
|
|
2912
|
-
readonly __wbg_conformeralignmentparameters_free: (a: number, b: number) => void;
|
|
2913
|
-
readonly __wbg_conformeralignmentreport_free: (a: number, b: number) => void;
|
|
2914
|
-
readonly __wbg_conformererror_free: (a: number, b: number) => void;
|
|
2915
|
-
readonly __wbg_conformerrmsd_free: (a: number, b: number) => void;
|
|
2916
|
-
readonly __wbg_conformerrunerror_free: (a: number, b: number) => void;
|
|
2917
|
-
readonly __wbg_coordinate2dinputparams_free: (a: number, b: number) => void;
|
|
2918
|
-
readonly __wbg_coordinate3dinputparams_free: (a: number, b: number) => void;
|
|
2919
|
-
readonly __wbg_coordinate3dreaderror_free: (a: number, b: number) => void;
|
|
2920
|
-
readonly __wbg_coordinateblock_free: (a: number, b: number) => void;
|
|
2921
|
-
readonly __wbg_coordinateinputerror_free: (a: number, b: number) => void;
|
|
2922
|
-
readonly __wbg_coordinatermsdparameters_free: (a: number, b: number) => void;
|
|
2923
|
-
readonly __wbg_coordinatezpolicy_free: (a: number, b: number) => void;
|
|
2924
|
-
readonly __wbg_cxcoordinateselection_free: (a: number, b: number) => void;
|
|
2925
|
-
readonly __wbg_cxsmilesfields_free: (a: number, b: number) => void;
|
|
2926
|
-
readonly __wbg_cxsmileswriteparams_free: (a: number, b: number) => void;
|
|
2927
|
-
readonly __wbg_densematrix_free: (a: number, b: number) => void;
|
|
2928
|
-
readonly __wbg_distancematrix3dparams_free: (a: number, b: number) => void;
|
|
2929
|
-
readonly __wbg_distancematrixparams_free: (a: number, b: number) => void;
|
|
2930
|
-
readonly __wbg_element_free: (a: number, b: number) => void;
|
|
2931
|
-
readonly __wbg_elementinfo_free: (a: number, b: number) => void;
|
|
2932
|
-
readonly __wbg_embedmoleculeresult_free: (a: number, b: number) => void;
|
|
2933
|
-
readonly __wbg_embedmultipleconfsresult_free: (a: number, b: number) => void;
|
|
2934
|
-
readonly __wbg_embedparams_free: (a: number, b: number) => void;
|
|
2935
|
-
readonly __wbg_featurespec_free: (a: number, b: number) => void;
|
|
2936
|
-
readonly __wbg_featurespeciter_free: (a: number, b: number) => void;
|
|
2937
|
-
readonly __wbg_forcefieldenergygradient_free: (a: number, b: number) => void;
|
|
2938
|
-
readonly __wbg_forcefielderror_free: (a: number, b: number) => void;
|
|
2939
|
-
readonly __wbg_forcefieldminimizeoutcome_free: (a: number, b: number) => void;
|
|
2940
|
-
readonly __wbg_forcefieldminimizeparams_free: (a: number, b: number) => void;
|
|
2941
|
-
readonly __wbg_fragmentcxsmileswriteparams_free: (a: number, b: number) => void;
|
|
2942
|
-
readonly __wbg_fragmentsmileswriteparams_free: (a: number, b: number) => void;
|
|
2943
|
-
readonly __wbg_functionstatus_free: (a: number, b: number) => void;
|
|
2944
|
-
readonly __wbg_hydrogenerror_free: (a: number, b: number) => void;
|
|
2945
|
-
readonly __wbg_kekulizeerror_free: (a: number, b: number) => void;
|
|
2946
|
-
readonly __wbg_kekulizeparams_free: (a: number, b: number) => void;
|
|
2947
|
-
readonly __wbg_ligandref_free: (a: number, b: number) => void;
|
|
2948
|
-
readonly __wbg_matrixerror_free: (a: number, b: number) => void;
|
|
2949
|
-
readonly __wbg_mmffatomproperties_free: (a: number, b: number) => void;
|
|
2950
|
-
readonly __wbg_mmffconformeroptimizationparams_free: (a: number, b: number) => void;
|
|
2951
|
-
readonly __wbg_mmffenergygradient_free: (a: number, b: number) => void;
|
|
2952
|
-
readonly __wbg_mmffevaluationparams_free: (a: number, b: number) => void;
|
|
2953
|
-
readonly __wbg_mmffforcefielderror_free: (a: number, b: number) => void;
|
|
2954
|
-
readonly __wbg_mmffforcefieldparams_free: (a: number, b: number) => void;
|
|
2955
|
-
readonly __wbg_mmffmolpropertieserror_free: (a: number, b: number) => void;
|
|
2956
|
-
readonly __wbg_mmffoptimizationerror_free: (a: number, b: number) => void;
|
|
2957
|
-
readonly __wbg_mmffoptimizationparams_free: (a: number, b: number) => void;
|
|
2958
|
-
readonly __wbg_mmffoptimizemoleculeconfresult_free: (a: number, b: number) => void;
|
|
2959
|
-
readonly __wbg_mmffoptimizemoleculeconfsresult_free: (a: number, b: number) => void;
|
|
2960
|
-
readonly __wbg_mmffoptimizemoleculeresult_free: (a: number, b: number) => void;
|
|
2961
|
-
readonly __wbg_mmffproperties_free: (a: number, b: number) => void;
|
|
2962
|
-
readonly __wbg_mmffpropertiesparams_free: (a: number, b: number) => void;
|
|
2963
|
-
readonly __wbg_mol2posterror_free: (a: number, b: number) => void;
|
|
2964
|
-
readonly __wbg_mol2readerror_free: (a: number, b: number) => void;
|
|
2965
|
-
readonly __wbg_mol2readparams_free: (a: number, b: number) => void;
|
|
2966
|
-
readonly __wbg_molblockwriteparams_free: (a: number, b: number) => void;
|
|
2967
|
-
readonly __wbg_molcoordinateselection_free: (a: number, b: number) => void;
|
|
2968
|
-
readonly __wbg_molecularforcefield_free: (a: number, b: number) => void;
|
|
2969
|
-
readonly __wbg_molecularioerror_free: (a: number, b: number) => void;
|
|
2970
|
-
readonly __wbg_molecule_free: (a: number, b: number) => void;
|
|
2971
|
-
readonly __wbg_moleculebatch_free: (a: number, b: number) => void;
|
|
2972
|
-
readonly __wbg_moleculebuilder_free: (a: number, b: number) => void;
|
|
2973
|
-
readonly __wbg_moleculeopspec_free: (a: number, b: number) => void;
|
|
2974
|
-
readonly __wbg_moleculeproperties_free: (a: number, b: number) => void;
|
|
2975
|
-
readonly __wbg_molwriteerror_free: (a: number, b: number) => void;
|
|
2976
|
-
readonly __wbg_operationerror_free: (a: number, b: number) => void;
|
|
2977
|
-
readonly __wbg_operationinvariantentry_free: (a: number, b: number) => void;
|
|
2978
|
-
readonly __wbg_paritymatrixentry_free: (a: number, b: number) => void;
|
|
2979
|
-
readonly __wbg_potentialstereocenter_free: (a: number, b: number) => void;
|
|
2980
|
-
readonly __wbg_potentialstereoerror_free: (a: number, b: number) => void;
|
|
2981
|
-
readonly __wbg_potentialstereoinfo_free: (a: number, b: number) => void;
|
|
2982
|
-
readonly __wbg_potentialstereoparams_free: (a: number, b: number) => void;
|
|
2983
|
-
readonly __wbg_potentialstereoresult_free: (a: number, b: number) => void;
|
|
2984
|
-
readonly __wbg_propertystringerror_free: (a: number, b: number) => void;
|
|
2985
|
-
readonly __wbg_propertyvalue_free: (a: number, b: number) => void;
|
|
2986
|
-
readonly __wbg_propertyvalueerror_free: (a: number, b: number) => void;
|
|
2987
|
-
readonly __wbg_querygraph_free: (a: number, b: number) => void;
|
|
2988
|
-
readonly __wbg_randomsmileswriteparams_free: (a: number, b: number) => void;
|
|
2989
|
-
readonly __wbg_removehsparams_free: (a: number, b: number) => void;
|
|
2990
|
-
readonly __wbg_replace3dcoordinatesparams_free: (a: number, b: number) => void;
|
|
2991
|
-
readonly __wbg_ringsearchparams_free: (a: number, b: number) => void;
|
|
2992
|
-
readonly __wbg_ringstereorelation_free: (a: number, b: number) => void;
|
|
2993
|
-
readonly __wbg_sanitizeerror_free: (a: number, b: number) => void;
|
|
2994
|
-
readonly __wbg_sanitizeoperations_free: (a: number, b: number) => void;
|
|
2995
|
-
readonly __wbg_sanitizeparams_free: (a: number, b: number) => void;
|
|
2996
|
-
readonly __wbg_sdfbatchiterator_free: (a: number, b: number) => void;
|
|
2997
|
-
readonly __wbg_sdfdataset_free: (a: number, b: number) => void;
|
|
2998
|
-
readonly __wbg_sdfdatasetiterator_free: (a: number, b: number) => void;
|
|
2999
|
-
readonly __wbg_sdferror_free: (a: number, b: number) => void;
|
|
3000
|
-
readonly __wbg_sdfgraph_free: (a: number, b: number) => void;
|
|
3001
|
-
readonly __wbg_sdfpropertylist_free: (a: number, b: number) => void;
|
|
3002
|
-
readonly __wbg_sdfreader_free: (a: number, b: number) => void;
|
|
3003
|
-
readonly __wbg_sdfreaderbatchiterator_free: (a: number, b: number) => void;
|
|
3004
|
-
readonly __wbg_sdfreaderror_free: (a: number, b: number) => void;
|
|
3005
|
-
readonly __wbg_sdfreadparams_free: (a: number, b: number) => void;
|
|
3006
|
-
readonly __wbg_sdfrecord_free: (a: number, b: number) => void;
|
|
3007
|
-
readonly __wbg_sdfrecordmetadata_free: (a: number, b: number) => void;
|
|
3008
|
-
readonly __wbg_sdfrecordstream_free: (a: number, b: number) => void;
|
|
3009
|
-
readonly __wbg_sgroupbracket_free: (a: number, b: number) => void;
|
|
3010
|
-
readonly __wbg_sgroupcstate_free: (a: number, b: number) => void;
|
|
3011
|
-
readonly __wbg_sgroupdisplay_free: (a: number, b: number) => void;
|
|
3012
|
-
readonly __wbg_smileserror_free: (a: number, b: number) => void;
|
|
3013
|
-
readonly __wbg_smilesparseparams_free: (a: number, b: number) => void;
|
|
3014
|
-
readonly __wbg_smilesstereoerror_free: (a: number, b: number) => void;
|
|
3015
|
-
readonly __wbg_smileswriteerror_free: (a: number, b: number) => void;
|
|
3016
|
-
readonly __wbg_smileswriteparams_free: (a: number, b: number) => void;
|
|
3017
|
-
readonly __wbg_stereoerror_free: (a: number, b: number) => void;
|
|
3018
|
-
readonly __wbg_stereogroup_free: (a: number, b: number) => void;
|
|
3019
|
-
readonly __wbg_stereoreaderror_free: (a: number, b: number) => void;
|
|
3020
|
-
readonly __wbg_structuretagparams_free: (a: number, b: number) => void;
|
|
3021
|
-
readonly __wbg_substancegroup_free: (a: number, b: number) => void;
|
|
3022
|
-
readonly __wbg_substancegroupid_free: (a: number, b: number) => void;
|
|
3023
|
-
readonly __wbg_substancegroupkind_free: (a: number, b: number) => void;
|
|
3024
|
-
readonly __wbg_supportmatrixentry_free: (a: number, b: number) => void;
|
|
3025
|
-
readonly __wbg_templateattachment_free: (a: number, b: number) => void;
|
|
3026
|
-
readonly __wbg_templateattachmentorder_free: (a: number, b: number) => void;
|
|
3027
|
-
readonly __wbg_templateattachmentordererror_free: (a: number, b: number) => void;
|
|
3028
|
-
readonly __wbg_tetrahedralstereo_free: (a: number, b: number) => void;
|
|
3029
|
-
readonly __wbg_topologyblock_free: (a: number, b: number) => void;
|
|
3030
|
-
readonly __wbg_transformerror_free: (a: number, b: number) => void;
|
|
3031
|
-
readonly __wbg_uffconformeroptimizationparams_free: (a: number, b: number) => void;
|
|
3032
|
-
readonly __wbg_uffconformeroptimizationresult_free: (a: number, b: number) => void;
|
|
3033
|
-
readonly __wbg_uffconformerresult_free: (a: number, b: number) => void;
|
|
3034
|
-
readonly __wbg_uffenergygradient_free: (a: number, b: number) => void;
|
|
3035
|
-
readonly __wbg_uffevaluationparams_free: (a: number, b: number) => void;
|
|
3036
|
-
readonly __wbg_uffforcefielderror_free: (a: number, b: number) => void;
|
|
3037
|
-
readonly __wbg_uffforcefieldparams_free: (a: number, b: number) => void;
|
|
3038
|
-
readonly __wbg_uffoptimizationerror_free: (a: number, b: number) => void;
|
|
3039
|
-
readonly __wbg_uffoptimizationerrorkind_free: (a: number, b: number) => void;
|
|
3040
|
-
readonly __wbg_uffoptimizationparams_free: (a: number, b: number) => void;
|
|
3041
|
-
readonly __wbg_uffoptimizationresult_free: (a: number, b: number) => void;
|
|
3042
|
-
readonly __wbg_uffparametererror_free: (a: number, b: number) => void;
|
|
3043
|
-
readonly __wbg_uffparameterqueryerror_free: (a: number, b: number) => void;
|
|
3044
|
-
readonly __wbg_valenceerror_free: (a: number, b: number) => void;
|
|
3045
|
-
readonly __wbg_valenceparams_free: (a: number, b: number) => void;
|
|
3046
|
-
readonly __wbg_xyzreaderror_free: (a: number, b: number) => void;
|
|
3047
|
-
readonly __wbg_xyzwriteerror_free: (a: number, b: number) => void;
|
|
3048
|
-
readonly __wbg_xyzwriteparams_free: (a: number, b: number) => void;
|
|
3049
|
-
readonly addhsparams_addCoords: (a: number) => number;
|
|
3050
|
-
readonly addhsparams_addResidueInfo: (a: number) => number;
|
|
3051
|
-
readonly addhsparams_explicitOnly: (a: number) => number;
|
|
3052
|
-
readonly addhsparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
3053
|
-
readonly addhsparams_onlyOnAtoms: (a: number) => any;
|
|
3054
|
-
readonly addhsparams_set_addCoords: (a: number, b: any) => [number, number];
|
|
3055
|
-
readonly addhsparams_set_addResidueInfo: (a: number, b: any) => [number, number];
|
|
3056
|
-
readonly addhsparams_set_explicitOnly: (a: number, b: any) => [number, number];
|
|
3057
|
-
readonly addhsparams_set_onlyOnAtoms: (a: number, b: any) => [number, number];
|
|
3058
|
-
readonly addhsparams_set_skipQueries: (a: number, b: any) => [number, number];
|
|
3059
|
-
readonly addhsparams_skipQueries: (a: number) => number;
|
|
3060
|
-
readonly alignmentatommap_constructor: (a: any, b: any) => [number, number, number];
|
|
3061
|
-
readonly alignmentatommap_new: (a: any, b: any) => [number, number, number];
|
|
3062
|
-
readonly alignmentatommap_probeAtom: (a: number) => number;
|
|
3063
|
-
readonly alignmentatommap_referenceAtom: (a: number) => number;
|
|
3064
|
-
readonly alignmentatommap_set_probeAtom: (a: number, b: any) => [number, number];
|
|
3065
|
-
readonly alignmentatommap_set_referenceAtom: (a: number, b: any) => [number, number];
|
|
3066
|
-
readonly alignmenterror_cause: (a: number) => [number, number, number];
|
|
3067
|
-
readonly alignmenterror_domain: (a: number) => [number, number];
|
|
3068
|
-
readonly alignmenterror_kind: (a: number) => [number, number];
|
|
3069
|
-
readonly alignmenterror_message: (a: number) => [number, number];
|
|
3070
|
-
readonly alignmentparameters_atomMap: (a: number) => any;
|
|
3071
|
-
readonly alignmentparameters_constructor: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3072
|
-
readonly alignmentparameters_maxIterations: (a: number) => number;
|
|
3073
|
-
readonly alignmentparameters_new: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3074
|
-
readonly alignmentparameters_probeConformerId: (a: number) => number;
|
|
3075
|
-
readonly alignmentparameters_referenceConformerId: (a: number) => number;
|
|
3076
|
-
readonly alignmentparameters_reflect: (a: number) => number;
|
|
3077
|
-
readonly alignmentparameters_set_atomMap: (a: number, b: any) => [number, number];
|
|
3078
|
-
readonly alignmentparameters_set_maxIterations: (a: number, b: any) => [number, number];
|
|
3079
|
-
readonly alignmentparameters_set_probeConformerId: (a: number, b: any) => [number, number];
|
|
3080
|
-
readonly alignmentparameters_set_referenceConformerId: (a: number, b: any) => [number, number];
|
|
3081
|
-
readonly alignmentparameters_set_reflect: (a: number, b: any) => [number, number];
|
|
3082
|
-
readonly alignmentparameters_set_weights: (a: number, b: any) => [number, number];
|
|
3083
|
-
readonly alignmentparameters_weights: (a: number) => any;
|
|
3084
|
-
readonly alignmentresult_atomMap: (a: number) => [number, number];
|
|
3085
|
-
readonly alignmentresult_rmsd: (a: number) => number;
|
|
3086
|
-
readonly alignmentresult_transform: (a: number) => number;
|
|
3087
|
-
readonly alignmenttransform_matrix: (a: number) => any;
|
|
3088
|
-
readonly allconformerrmsdparameters_atomMaps: (a: number) => any;
|
|
3089
|
-
readonly allconformerrmsdparameters_constructor: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3090
|
-
readonly allconformerrmsdparameters_ignoreHydrogens: (a: number) => number;
|
|
3091
|
-
readonly allconformerrmsdparameters_maxMatches: (a: number) => number;
|
|
3092
|
-
readonly allconformerrmsdparameters_new: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3093
|
-
readonly allconformerrmsdparameters_numThreads: (a: number) => number;
|
|
3094
|
-
readonly allconformerrmsdparameters_set_atomMaps: (a: number, b: any) => [number, number];
|
|
3095
|
-
readonly allconformerrmsdparameters_set_ignoreHydrogens: (a: number, b: any) => [number, number];
|
|
3096
|
-
readonly allconformerrmsdparameters_set_maxMatches: (a: number, b: any) => [number, number];
|
|
3097
|
-
readonly allconformerrmsdparameters_set_numThreads: (a: number, b: any) => [number, number];
|
|
3098
|
-
readonly allconformerrmsdparameters_set_symmetrizeConjugatedTerminalGroups: (a: number, b: any) => [number, number];
|
|
3099
|
-
readonly allconformerrmsdparameters_set_weights: (a: number, b: any) => [number, number];
|
|
3100
|
-
readonly allconformerrmsdparameters_symmetrizeConjugatedTerminalGroups: (a: number) => number;
|
|
3101
|
-
readonly allconformerrmsdparameters_weights: (a: number) => any;
|
|
3102
|
-
readonly aromaticityerror_cause: (a: number) => [number, number, number];
|
|
3103
|
-
readonly aromaticityerror_domain: (a: number) => [number, number];
|
|
3104
|
-
readonly aromaticityerror_kind: (a: number) => [number, number];
|
|
3105
|
-
readonly aromaticityerror_message: (a: number) => [number, number];
|
|
3106
|
-
readonly aromaticityparams_model: (a: number) => number;
|
|
3107
|
-
readonly aromaticityparams_new: (a: any) => [number, number, number];
|
|
3108
|
-
readonly aromaticityparams_set_model: (a: number, b: any) => [number, number];
|
|
3109
|
-
readonly atom_atomMap: (a: number) => any;
|
|
3110
|
-
readonly atom_atomicNumber: (a: number) => number;
|
|
3111
|
-
readonly atom_chiralTag: (a: number) => number;
|
|
3112
|
-
readonly atom_chiralTagCode: (a: number) => number;
|
|
3113
|
-
readonly atom_chiralTagName: (a: number) => [number, number];
|
|
3114
|
-
readonly atom_cipDescriptor: (a: number) => [number, number, number];
|
|
3115
|
-
readonly atom_cipNeighborOrder: (a: number) => [number, number, number];
|
|
3116
|
-
readonly atom_cipRank: (a: number) => [number, number, number];
|
|
3117
|
-
readonly atom_element: (a: number) => [number, number, number];
|
|
3118
|
-
readonly atom_explicitHydrogens: (a: number) => number;
|
|
3119
|
-
readonly atom_formalCharge: (a: number) => number;
|
|
3120
|
-
readonly atom_hybridization: (a: number) => number;
|
|
3121
|
-
readonly atom_id: (a: number) => number;
|
|
3122
|
-
readonly atom_isAromatic: (a: number) => number;
|
|
3123
|
-
readonly atom_isotope: (a: number) => any;
|
|
3124
|
-
readonly atom_noImplicit: (a: number) => number;
|
|
3125
|
-
readonly atom_radicalElectrons: (a: number) => number;
|
|
3126
|
-
readonly atom_templateAttachmentOrder: (a: number) => any;
|
|
3127
|
-
readonly atommetadata_degree: (a: number) => number;
|
|
3128
|
-
readonly atommetadata_explicitValence: (a: number) => number;
|
|
3129
|
-
readonly atommetadata_implicitHydrogens: (a: number) => number;
|
|
3130
|
-
readonly atommetadata_totalHydrogens: (a: number) => number;
|
|
3131
|
-
readonly atommetadata_totalValence: (a: number) => number;
|
|
3132
|
-
readonly atompositionparams_conformerId: (a: number) => any;
|
|
3133
|
-
readonly atompositionparams_new: (a: any) => [number, number, number];
|
|
3134
|
-
readonly atompositionparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3135
|
-
readonly atomspec_new: (a: number) => number;
|
|
3136
|
-
readonly atomspec_withAtomMap: (a: number, b: any) => [number, number, number];
|
|
3137
|
-
readonly atomspec_withExplicitHydrogens: (a: number, b: any) => [number, number, number];
|
|
3138
|
-
readonly atomspec_withFormalCharge: (a: number, b: any) => [number, number, number];
|
|
3139
|
-
readonly atomspec_withIsotope: (a: number, b: any) => [number, number, number];
|
|
3140
|
-
readonly atomspec_withNoImplicit: (a: number, b: any) => [number, number, number];
|
|
3141
|
-
readonly batcherror_asDict: (a: number) => [number, number, number];
|
|
3142
|
-
readonly batcherror_cause: (a: number) => [number, number, number];
|
|
3143
|
-
readonly batcherror_index: (a: number) => number;
|
|
3144
|
-
readonly batcherror_message: (a: number) => [number, number];
|
|
3145
|
-
readonly batcherror_operation: (a: number) => [number, number];
|
|
3146
|
-
readonly batchexportparams_errors: (a: number) => any;
|
|
3147
|
-
readonly batchexportparams_format: (a: number) => number;
|
|
3148
|
-
readonly batchexportparams_nJobs: (a: number) => any;
|
|
3149
|
-
readonly batchexportparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
3150
|
-
readonly batchexportparams_progressBar: (a: number) => any;
|
|
3151
|
-
readonly batchexportparams_set_errors: (a: number, b: any) => [number, number];
|
|
3152
|
-
readonly batchexportparams_set_format: (a: number, b: any) => [number, number];
|
|
3153
|
-
readonly batchexportparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
3154
|
-
readonly batchexportparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
3155
|
-
readonly batchexportreport_errors: (a: number) => [number, number];
|
|
3156
|
-
readonly batchexportreport_failed: (a: number) => number;
|
|
3157
|
-
readonly batchexportreport_success: (a: number) => number;
|
|
3158
|
-
readonly batchexportreport_total: (a: number) => number;
|
|
3159
|
-
readonly batchexportreport_writeReport: (a: number, b: number, c: number) => [number, number];
|
|
3160
|
-
readonly batchexportreport_written: (a: number) => number;
|
|
3161
|
-
readonly batchparams_errors: (a: number) => any;
|
|
3162
|
-
readonly batchparams_nJobs: (a: number) => any;
|
|
3163
|
-
readonly batchparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3164
|
-
readonly batchparams_progressBar: (a: number) => any;
|
|
3165
|
-
readonly batchparams_set_errors: (a: number, b: any) => [number, number];
|
|
3166
|
-
readonly batchparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
3167
|
-
readonly batchparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
3168
|
-
readonly batchqueryparams_nJobs: (a: number) => any;
|
|
3169
|
-
readonly batchqueryparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3170
|
-
readonly batchqueryparams_progressBar: (a: number) => any;
|
|
3171
|
-
readonly batchqueryparams_progressCallback: (a: number) => any;
|
|
3172
|
-
readonly batchqueryparams_set_nJobs: (a: number, b: any) => [number, number];
|
|
3173
|
-
readonly batchqueryparams_set_progressBar: (a: number, b: any) => [number, number];
|
|
3174
|
-
readonly batchqueryparams_set_progressCallback: (a: number, b: any) => [number, number];
|
|
3175
|
-
readonly batchrecord_error: (a: number) => number;
|
|
3176
|
-
readonly batchrecord_errorValue: (a: number) => any;
|
|
3177
|
-
readonly batchrecord_molecule: (a: number) => number;
|
|
3178
|
-
readonly batchrecord_moleculeValue: (a: number) => any;
|
|
3179
|
-
readonly batchvalidationerror_cause: (a: number) => [number, number, number];
|
|
3180
|
-
readonly batchvalidationerror_domain: (a: number) => [number, number];
|
|
3181
|
-
readonly batchvalidationerror_errors: (a: number) => number;
|
|
3182
|
-
readonly batchvalidationerror_kind: (a: number) => [number, number];
|
|
3183
|
-
readonly batchvalidationerror_message: (a: number) => [number, number];
|
|
3184
|
-
readonly batchvalidationerror_reason: (a: number) => any;
|
|
3185
|
-
readonly batchvalidationerror_recordErrors: (a: number) => [number, number];
|
|
3186
|
-
readonly bestalignmentparameters_atomMaps: (a: number) => any;
|
|
3187
|
-
readonly bestalignmentparameters_constructor: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any) => [number, number, number];
|
|
3188
|
-
readonly bestalignmentparameters_ignoreHydrogens: (a: number) => number;
|
|
3189
|
-
readonly bestalignmentparameters_maxIterations: (a: number) => number;
|
|
3190
|
-
readonly bestalignmentparameters_maxMatches: (a: number) => number;
|
|
3191
|
-
readonly bestalignmentparameters_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any) => [number, number, number];
|
|
3192
|
-
readonly bestalignmentparameters_numThreads: (a: number) => number;
|
|
3193
|
-
readonly bestalignmentparameters_probeConformerId: (a: number) => number;
|
|
3194
|
-
readonly bestalignmentparameters_referenceConformerId: (a: number) => number;
|
|
3195
|
-
readonly bestalignmentparameters_reflect: (a: number) => number;
|
|
3196
|
-
readonly bestalignmentparameters_set_atomMaps: (a: number, b: any) => [number, number];
|
|
3197
|
-
readonly bestalignmentparameters_set_ignoreHydrogens: (a: number, b: any) => [number, number];
|
|
3198
|
-
readonly bestalignmentparameters_set_maxIterations: (a: number, b: any) => [number, number];
|
|
3199
|
-
readonly bestalignmentparameters_set_maxMatches: (a: number, b: any) => [number, number];
|
|
3200
|
-
readonly bestalignmentparameters_set_numThreads: (a: number, b: any) => [number, number];
|
|
3201
|
-
readonly bestalignmentparameters_set_probeConformerId: (a: number, b: any) => [number, number];
|
|
3202
|
-
readonly bestalignmentparameters_set_referenceConformerId: (a: number, b: any) => [number, number];
|
|
3203
|
-
readonly bestalignmentparameters_set_reflect: (a: number, b: any) => [number, number];
|
|
3204
|
-
readonly bestalignmentparameters_set_symmetrizeConjugatedTerminalGroups: (a: number, b: any) => [number, number];
|
|
3205
|
-
readonly bestalignmentparameters_set_weights: (a: number, b: any) => [number, number];
|
|
3206
|
-
readonly bestalignmentparameters_symmetrizeConjugatedTerminalGroups: (a: number) => number;
|
|
3207
|
-
readonly bestalignmentparameters_weights: (a: number) => any;
|
|
3208
|
-
readonly bond_begin: (a: number) => number;
|
|
3209
|
-
readonly bond_cipDescriptor: (a: number) => [number, number, number];
|
|
3210
|
-
readonly bond_cipNeighborOrder: (a: number) => [number, number, number];
|
|
3211
|
-
readonly bond_direction: (a: number) => number;
|
|
3212
|
-
readonly bond_directionCode: (a: number) => number;
|
|
3213
|
-
readonly bond_directionName: (a: number) => [number, number];
|
|
3214
|
-
readonly bond_end: (a: number) => number;
|
|
3215
|
-
readonly bond_id: (a: number) => number;
|
|
3216
|
-
readonly bond_isAromatic: (a: number) => number;
|
|
3217
|
-
readonly bond_order: (a: number) => number;
|
|
3218
|
-
readonly bond_orderCode: (a: number) => number;
|
|
3219
|
-
readonly bond_orderName: (a: number) => [number, number];
|
|
3220
|
-
readonly bond_stereo: (a: number) => number;
|
|
3221
|
-
readonly bond_stereoAtoms: (a: number) => any;
|
|
3222
|
-
readonly bond_stereoCode: (a: number) => number;
|
|
3223
|
-
readonly bond_stereoName: (a: number) => [number, number];
|
|
3224
|
-
readonly bondspec_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3225
|
-
readonly chemistryproblem_error: (a: number) => [number, number, number];
|
|
3226
|
-
readonly chemistryproblem_operation: (a: number) => number;
|
|
3227
|
-
readonly chemistryproblemerror_cause: (a: number) => any;
|
|
3228
|
-
readonly chemistryproblemerror_domain: (a: number) => [number, number];
|
|
3229
|
-
readonly chemistryproblemerror_kind: (a: number) => [number, number];
|
|
3230
|
-
readonly chemistryproblemerror_message: (a: number) => [number, number];
|
|
3231
|
-
readonly chemistryproblemreport_problems: (a: number) => [number, number];
|
|
3232
|
-
readonly cipdescriptorerror_cause: (a: number) => [number, number, number];
|
|
3233
|
-
readonly cipdescriptorerror_kind: (a: number) => [number, number];
|
|
3234
|
-
readonly cipdescriptorerror_message: (a: number) => [number, number];
|
|
3235
|
-
readonly cipdescriptorerror_value: (a: number) => [number, number, number];
|
|
3236
|
-
readonly ciplabelererror_cause: (a: number) => [number, number, number];
|
|
3237
|
-
readonly ciplabelererror_domain: (a: number) => [number, number];
|
|
3238
|
-
readonly ciplabelererror_kind: (a: number) => [number, number];
|
|
3239
|
-
readonly ciplabelererror_message: (a: number) => [number, number];
|
|
3240
|
-
readonly ciplabeloptions_atoms: (a: number) => any;
|
|
3241
|
-
readonly ciplabeloptions_bonds: (a: number) => any;
|
|
3242
|
-
readonly ciplabeloptions_maxRecursiveIterations: (a: number) => number;
|
|
3243
|
-
readonly ciplabeloptions_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3244
|
-
readonly ciplabeloptions_set_atoms: (a: number, b: any) => [number, number];
|
|
3245
|
-
readonly ciplabeloptions_set_bonds: (a: number, b: any) => [number, number];
|
|
3246
|
-
readonly ciplabeloptions_set_maxRecursiveIterations: (a: number, b: any) => [number, number];
|
|
3247
|
-
readonly conformer2d_coordinates: (a: number) => any;
|
|
3248
|
-
readonly conformer2d_id: (a: number) => number;
|
|
3249
|
-
readonly conformer2d_props: (a: number) => [number, number, number];
|
|
3250
|
-
readonly conformer3d_coordinates: (a: number) => any;
|
|
3251
|
-
readonly conformer3d_id: (a: number) => number;
|
|
3252
|
-
readonly conformer3d_is3d: (a: number) => number;
|
|
3253
|
-
readonly conformer3d_props: (a: number) => [number, number, number];
|
|
3254
|
-
readonly conformeralignmentparameters_atomIndices: (a: number) => any;
|
|
3255
|
-
readonly conformeralignmentparameters_conformerIds: (a: number) => any;
|
|
3256
|
-
readonly conformeralignmentparameters_constructor: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
3257
|
-
readonly conformeralignmentparameters_maxIterations: (a: number) => number;
|
|
3258
|
-
readonly conformeralignmentparameters_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
3259
|
-
readonly conformeralignmentparameters_reflect: (a: number) => number;
|
|
3260
|
-
readonly conformeralignmentparameters_set_atomIndices: (a: number, b: any) => [number, number];
|
|
3261
|
-
readonly conformeralignmentparameters_set_conformerIds: (a: number, b: any) => [number, number];
|
|
3262
|
-
readonly conformeralignmentparameters_set_maxIterations: (a: number, b: any) => [number, number];
|
|
3263
|
-
readonly conformeralignmentparameters_set_reflect: (a: number, b: any) => [number, number];
|
|
3264
|
-
readonly conformeralignmentparameters_set_weights: (a: number, b: any) => [number, number];
|
|
3265
|
-
readonly conformeralignmentparameters_weights: (a: number) => any;
|
|
3266
|
-
readonly conformeralignmentreport_rmsds: (a: number) => [number, number];
|
|
3267
|
-
readonly conformererror_detail: (a: number) => any;
|
|
3268
|
-
readonly conformererror_domain: (a: number) => [number, number];
|
|
3269
|
-
readonly conformererror_kind: (a: number) => [number, number];
|
|
3270
|
-
readonly conformererror_message: (a: number) => [number, number];
|
|
3271
|
-
readonly conformerrmsd_probeConformerId: (a: number) => number;
|
|
3272
|
-
readonly conformerrmsd_referenceConformerId: (a: number) => number;
|
|
3273
|
-
readonly conformerrmsd_rmsd: (a: number) => number;
|
|
3274
|
-
readonly conformerrunerror_cause: (a: number) => any;
|
|
3275
|
-
readonly conformerrunerror_domain: (a: number) => [number, number];
|
|
3276
|
-
readonly conformerrunerror_message: (a: number) => [number, number];
|
|
3277
|
-
readonly coordinate2dinputparams_new: (a: any) => [number, number, number];
|
|
3278
|
-
readonly coordinate2dinputparams_set_zPolicy: (a: number, b: any) => [number, number];
|
|
3279
|
-
readonly coordinate2dinputparams_zPolicy: (a: number) => number;
|
|
3280
|
-
readonly coordinate3dinputparams_is3d: (a: number) => number;
|
|
3281
|
-
readonly coordinate3dinputparams_new: (a: any) => [number, number, number];
|
|
3282
|
-
readonly coordinate3dinputparams_set_is3d: (a: number, b: any) => [number, number];
|
|
3283
|
-
readonly coordinate3dreaderror_conformerId: (a: number) => number;
|
|
3284
|
-
readonly coordinate3dreaderror_count: (a: number) => number;
|
|
3285
|
-
readonly coordinate3dreaderror_domain: (a: number) => [number, number];
|
|
3286
|
-
readonly coordinate3dreaderror_kind: (a: number) => [number, number];
|
|
3287
|
-
readonly coordinate3dreaderror_message: (a: number) => [number, number];
|
|
3288
|
-
readonly coordinateblock_conformers2d: (a: number) => any;
|
|
3289
|
-
readonly coordinateblock_conformers3d: (a: number) => any;
|
|
3290
|
-
readonly coordinateblock_sourceConformerOrder: (a: number) => any;
|
|
3291
|
-
readonly coordinateblock_sourceCoordinateDim: (a: number) => any;
|
|
3292
|
-
readonly coordinateinputerror_cause: (a: number) => [number, number, number];
|
|
3293
|
-
readonly coordinateinputerror_domain: (a: number) => [number, number];
|
|
3294
|
-
readonly coordinateinputerror_kind: (a: number) => [number, number];
|
|
3295
|
-
readonly coordinateinputerror_message: (a: number) => [number, number];
|
|
3296
|
-
readonly coordinatermsdparameters_atomMaps: (a: number) => any;
|
|
3297
|
-
readonly coordinatermsdparameters_constructor: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3298
|
-
readonly coordinatermsdparameters_maxMatches: (a: number) => number;
|
|
3299
|
-
readonly coordinatermsdparameters_new: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3300
|
-
readonly coordinatermsdparameters_probeConformerId: (a: number) => number;
|
|
3301
|
-
readonly coordinatermsdparameters_referenceConformerId: (a: number) => number;
|
|
3302
|
-
readonly coordinatermsdparameters_set_atomMaps: (a: number, b: any) => [number, number];
|
|
3303
|
-
readonly coordinatermsdparameters_set_maxMatches: (a: number, b: any) => [number, number];
|
|
3304
|
-
readonly coordinatermsdparameters_set_probeConformerId: (a: number, b: any) => [number, number];
|
|
3305
|
-
readonly coordinatermsdparameters_set_referenceConformerId: (a: number, b: any) => [number, number];
|
|
3306
|
-
readonly coordinatermsdparameters_set_symmetrizeConjugatedTerminalGroups: (a: number, b: any) => [number, number];
|
|
3307
|
-
readonly coordinatermsdparameters_set_weights: (a: number, b: any) => [number, number];
|
|
3308
|
-
readonly coordinatermsdparameters_symmetrizeConjugatedTerminalGroups: (a: number) => number;
|
|
3309
|
-
readonly coordinatermsdparameters_weights: (a: number) => any;
|
|
3310
|
-
readonly coordinatezpolicy_Error: () => number;
|
|
3311
|
-
readonly coordinatezpolicy_Ignore: () => number;
|
|
3312
|
-
readonly coordinatezpolicy_RequireZero: () => number;
|
|
3313
|
-
readonly coordinatezpolicy_fromName: (a: number, b: number) => [number, number, number];
|
|
3314
|
-
readonly cxcoordinateselection_auto: () => number;
|
|
3315
|
-
readonly cxcoordinateselection_threeD: (a: any) => [number, number, number];
|
|
3316
|
-
readonly cxcoordinateselection_twoD: (a: any) => [number, number, number];
|
|
3317
|
-
readonly cxsmilesfields_ALL: () => number;
|
|
3318
|
-
readonly cxsmilesfields_ALL_BUT_COORDS: () => number;
|
|
3319
|
-
readonly cxsmilesfields_ATOM_LABELS: () => number;
|
|
3320
|
-
readonly cxsmilesfields_ATOM_PROPS: () => number;
|
|
3321
|
-
readonly cxsmilesfields_BOND_ATROPISOMER: () => number;
|
|
3322
|
-
readonly cxsmilesfields_BOND_CFG: () => number;
|
|
3323
|
-
readonly cxsmilesfields_COORDINATE_BONDS: () => number;
|
|
3324
|
-
readonly cxsmilesfields_COORDS: () => number;
|
|
3325
|
-
readonly cxsmilesfields_ENHANCED_STEREO: () => number;
|
|
3326
|
-
readonly cxsmilesfields_HYDROGEN_BONDS: () => number;
|
|
3327
|
-
readonly cxsmilesfields_LINKNODES: () => number;
|
|
3328
|
-
readonly cxsmilesfields_MOLFILE_VALUES: () => number;
|
|
3329
|
-
readonly cxsmilesfields_NONE: () => number;
|
|
3330
|
-
readonly cxsmilesfields_POLYMER: () => number;
|
|
3331
|
-
readonly cxsmilesfields_RADICALS: () => number;
|
|
3332
|
-
readonly cxsmilesfields_SGROUPS: () => number;
|
|
3333
|
-
readonly cxsmilesfields_ZERO_BONDS: () => number;
|
|
3334
|
-
readonly cxsmilesfields_bits: (a: number) => number;
|
|
3335
|
-
readonly cxsmilesfields_contains: (a: number, b: number) => number;
|
|
3336
|
-
readonly cxsmilesfields_or: (a: number, b: number) => number;
|
|
3337
|
-
readonly cxsmileswriteparams_coordinateSelection: (a: number) => number;
|
|
3338
|
-
readonly cxsmileswriteparams_fields: (a: number) => number;
|
|
3339
|
-
readonly cxsmileswriteparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3340
|
-
readonly cxsmileswriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
|
|
3341
|
-
readonly cxsmileswriteparams_set_fields: (a: number, b: any) => [number, number];
|
|
3342
|
-
readonly cxsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
|
|
3343
|
-
readonly cxsmileswriteparams_smiles: (a: number) => number;
|
|
3344
|
-
readonly densematrix_dimension: (a: number) => number;
|
|
3345
|
-
readonly densematrix_get: (a: number, b: any, c: any) => [number, number, number];
|
|
3346
|
-
readonly densematrix_values: (a: number) => [number, number];
|
|
3347
|
-
readonly distancematrix3dparams_conformerId: (a: number) => any;
|
|
3348
|
-
readonly distancematrix3dparams_new: (a: any, b: any) => [number, number, number];
|
|
3349
|
-
readonly distancematrix3dparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3350
|
-
readonly distancematrix3dparams_set_useAtomWeights: (a: number, b: any) => [number, number];
|
|
3351
|
-
readonly distancematrix3dparams_useAtomWeights: (a: number) => number;
|
|
3352
|
-
readonly distancematrixparams_new: (a: any, b: any) => [number, number, number];
|
|
3353
|
-
readonly distancematrixparams_set_useAtomWeights: (a: number, b: any) => [number, number];
|
|
3354
|
-
readonly distancematrixparams_set_useBondOrder: (a: number, b: any) => [number, number];
|
|
3355
|
-
readonly distancematrixparams_useAtomWeights: (a: number) => number;
|
|
3356
|
-
readonly distancematrixparams_useBondOrder: (a: number) => number;
|
|
3357
|
-
readonly elementInfo: (a: number) => number;
|
|
3358
|
-
readonly element_atomicNumber: (a: number) => number;
|
|
3359
|
-
readonly element_fromAtomicNumber: (a: number) => [number, number, number];
|
|
3360
|
-
readonly element_fromSymbol: (a: number, b: number) => any;
|
|
3361
|
-
readonly element_symbol: (a: number) => [number, number];
|
|
3362
|
-
readonly elementinfo_atomicNumber: (a: number) => number;
|
|
3363
|
-
readonly elementinfo_atomicWeight: (a: number) => number;
|
|
3364
|
-
readonly elementinfo_element: (a: number) => number;
|
|
3365
|
-
readonly elementinfo_outerElectrons: (a: number) => number;
|
|
3366
|
-
readonly elementinfo_period: (a: number) => number;
|
|
3367
|
-
readonly elementinfo_rb0: (a: number) => number;
|
|
3368
|
-
readonly elementinfo_symbol: (a: number) => [number, number];
|
|
3369
|
-
readonly elementinfo_valences: (a: number) => [number, number];
|
|
3370
|
-
readonly embedmoleculeresult_confId: (a: number) => number;
|
|
3371
|
-
readonly embedmoleculeresult_molecule: (a: number) => number;
|
|
3372
|
-
readonly embedmoleculeresult_ok: (a: number) => number;
|
|
3373
|
-
readonly embedmoleculeresult_params: (a: number) => number;
|
|
3374
|
-
readonly embedmultipleconfsresult_confIds: (a: number) => [number, number];
|
|
3375
|
-
readonly embedmultipleconfsresult_generatedCount: (a: number) => number;
|
|
3376
|
-
readonly embedmultipleconfsresult_molecule: (a: number) => number;
|
|
3377
|
-
readonly embedmultipleconfsresult_params: (a: number) => number;
|
|
3378
|
-
readonly embedmultipleconfsresult_requestedNumConfs: (a: number) => number;
|
|
3379
|
-
readonly embedparams_basinThresh: (a: number) => number;
|
|
3380
|
-
readonly embedparams_boundsMatForceScaling: (a: number) => number;
|
|
3381
|
-
readonly embedparams_boxSizeMult: (a: number) => number;
|
|
3382
|
-
readonly embedparams_clearConformers: (a: number) => number;
|
|
3383
|
-
readonly embedparams_construct: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any, l: any, m: any, n: any, o: any, p: any, q: any, r: any, s: any, t: any, u: any, v: any, w: any, x: any, y: any, z: any, a1: any, b1: any, c1: any, d1: any, e1: any) => [number, number, number];
|
|
3384
|
-
readonly embedparams_coordMap: (a: number) => any;
|
|
3385
|
-
readonly embedparams_cpci: (a: number) => any;
|
|
3386
|
-
readonly embedparams_dg: () => number;
|
|
3387
|
-
readonly embedparams_embedFragmentsSeparately: (a: number) => number;
|
|
3388
|
-
readonly embedparams_enableSequentialRandomSeeds: (a: number) => number;
|
|
3389
|
-
readonly embedparams_enforceChirality: (a: number) => number;
|
|
3390
|
-
readonly embedparams_etVersion: (a: number) => number;
|
|
3391
|
-
readonly embedparams_etdg: () => number;
|
|
3392
|
-
readonly embedparams_etdgV2: () => number;
|
|
3393
|
-
readonly embedparams_etkdg: () => number;
|
|
3394
|
-
readonly embedparams_etkdgV2: () => number;
|
|
3395
|
-
readonly embedparams_etkdgV3: () => number;
|
|
3396
|
-
readonly embedparams_failures: (a: number) => [number, number];
|
|
3397
|
-
readonly embedparams_forceTransAmides: (a: number) => number;
|
|
3398
|
-
readonly embedparams_ignoreSmoothingFailures: (a: number) => number;
|
|
3399
|
-
readonly embedparams_kdg: () => number;
|
|
3400
|
-
readonly embedparams_maxIterations: (a: number) => number;
|
|
3401
|
-
readonly embedparams_new: () => number;
|
|
3402
|
-
readonly embedparams_numThreads: (a: number) => number;
|
|
3403
|
-
readonly embedparams_numZeroFail: (a: number) => number;
|
|
3404
|
-
readonly embedparams_onlyHeavyAtomsForRms: (a: number) => number;
|
|
3405
|
-
readonly embedparams_optimizerForceTol: (a: number) => number;
|
|
3406
|
-
readonly embedparams_pruneRmsThresh: (a: number) => number;
|
|
3407
|
-
readonly embedparams_randNegEig: (a: number) => number;
|
|
3408
|
-
readonly embedparams_randomSeed: (a: number) => number;
|
|
3409
|
-
readonly embedparams_set_basinThresh: (a: number, b: any) => [number, number];
|
|
3410
|
-
readonly embedparams_set_boundsMatForceScaling: (a: number, b: any) => [number, number];
|
|
3411
|
-
readonly embedparams_set_boxSizeMult: (a: number, b: any) => [number, number];
|
|
3412
|
-
readonly embedparams_set_clearConformers: (a: number, b: any) => [number, number];
|
|
3413
|
-
readonly embedparams_set_coordMap: (a: number, b: any) => [number, number];
|
|
3414
|
-
readonly embedparams_set_cpci: (a: number, b: any) => [number, number];
|
|
3415
|
-
readonly embedparams_set_embedFragmentsSeparately: (a: number, b: any) => [number, number];
|
|
3416
|
-
readonly embedparams_set_enableSequentialRandomSeeds: (a: number, b: any) => [number, number];
|
|
3417
|
-
readonly embedparams_set_enforceChirality: (a: number, b: any) => [number, number];
|
|
3418
|
-
readonly embedparams_set_etVersion: (a: number, b: any) => [number, number];
|
|
3419
|
-
readonly embedparams_set_forceTransAmides: (a: number, b: any) => [number, number];
|
|
3420
|
-
readonly embedparams_set_ignoreSmoothingFailures: (a: number, b: any) => [number, number];
|
|
3421
|
-
readonly embedparams_set_maxIterations: (a: number, b: any) => [number, number];
|
|
3422
|
-
readonly embedparams_set_numThreads: (a: number, b: any) => [number, number];
|
|
3423
|
-
readonly embedparams_set_numZeroFail: (a: number, b: any) => [number, number];
|
|
3424
|
-
readonly embedparams_set_onlyHeavyAtomsForRms: (a: number, b: any) => [number, number];
|
|
3425
|
-
readonly embedparams_set_optimizerForceTol: (a: number, b: any) => [number, number];
|
|
3426
|
-
readonly embedparams_set_pruneRmsThresh: (a: number, b: any) => [number, number];
|
|
3427
|
-
readonly embedparams_set_randNegEig: (a: number, b: any) => [number, number];
|
|
3428
|
-
readonly embedparams_set_randomSeed: (a: number, b: any) => [number, number];
|
|
3429
|
-
readonly embedparams_set_symmetrizeConjugatedTerminalGroupsForPruning: (a: number, b: any) => [number, number];
|
|
3430
|
-
readonly embedparams_set_timeout: (a: number, b: any) => [number, number];
|
|
3431
|
-
readonly embedparams_set_trackFailures: (a: number, b: any) => [number, number];
|
|
3432
|
-
readonly embedparams_set_useBasicKnowledge: (a: number, b: any) => [number, number];
|
|
3433
|
-
readonly embedparams_set_useExpTorsionAnglePrefs: (a: number, b: any) => [number, number];
|
|
3434
|
-
readonly embedparams_set_useMacrocycle14config: (a: number, b: any) => [number, number];
|
|
3435
|
-
readonly embedparams_set_useMacrocycleTorsions: (a: number, b: any) => [number, number];
|
|
3436
|
-
readonly embedparams_set_useRandomCoords: (a: number, b: any) => [number, number];
|
|
3437
|
-
readonly embedparams_set_useSmallRingTorsions: (a: number, b: any) => [number, number];
|
|
3438
|
-
readonly embedparams_set_useSymmetryForPruning: (a: number, b: any) => [number, number];
|
|
3439
|
-
readonly embedparams_set_verbose: (a: number, b: any) => [number, number];
|
|
3440
|
-
readonly embedparams_srEtkdgV3: () => number;
|
|
3441
|
-
readonly embedparams_symmetrizeConjugatedTerminalGroupsForPruning: (a: number) => number;
|
|
3442
|
-
readonly embedparams_timeout: (a: number) => number;
|
|
3443
|
-
readonly embedparams_toJson: (a: number) => [number, number];
|
|
3444
|
-
readonly embedparams_trackFailures: (a: number) => number;
|
|
3445
|
-
readonly embedparams_useBasicKnowledge: (a: number) => number;
|
|
3446
|
-
readonly embedparams_useExpTorsionAnglePrefs: (a: number) => number;
|
|
3447
|
-
readonly embedparams_useMacrocycle14config: (a: number) => number;
|
|
3448
|
-
readonly embedparams_useMacrocycleTorsions: (a: number) => number;
|
|
3449
|
-
readonly embedparams_useRandomCoords: (a: number) => number;
|
|
3450
|
-
readonly embedparams_useSmallRingTorsions: (a: number) => number;
|
|
3451
|
-
readonly embedparams_useSymmetryForPruning: (a: number) => number;
|
|
3452
|
-
readonly embedparams_verbose: (a: number) => number;
|
|
3453
|
-
readonly embedparams_withJson: (a: number, b: number, c: number) => [number, number, number];
|
|
3454
|
-
readonly featureSpec: (a: number, b: number) => any;
|
|
3455
|
-
readonly featureSpecs: () => number;
|
|
3456
|
-
readonly featurespec_category: (a: number) => [number, number];
|
|
3457
|
-
readonly featurespec_docs: (a: number) => [number, number];
|
|
3458
|
-
readonly featurespec_name: (a: number) => [number, number];
|
|
3459
|
-
readonly featurespeciter_next: (a: number) => any;
|
|
3460
|
-
readonly forcefieldenergygradient_energy: (a: number) => number;
|
|
3461
|
-
readonly forcefieldenergygradient_gradient: (a: number) => any;
|
|
3462
|
-
readonly forcefielderror_actual: (a: number) => any;
|
|
3463
|
-
readonly forcefielderror_atomIndex: (a: number) => any;
|
|
3464
|
-
readonly forcefielderror_cause: (a: number) => any;
|
|
3465
|
-
readonly forcefielderror_component: (a: number) => any;
|
|
3466
|
-
readonly forcefielderror_expected: (a: number) => any;
|
|
3467
|
-
readonly forcefielderror_kind: (a: number) => number;
|
|
3468
|
-
readonly forcefielderror_message: (a: number) => [number, number];
|
|
3469
|
-
readonly forcefielderror_requested: (a: number) => any;
|
|
3470
|
-
readonly forcefieldminimizeoutcome_converged: (a: number) => number;
|
|
3471
|
-
readonly forcefieldminimizeoutcome_energy: (a: number) => number;
|
|
3472
|
-
readonly forcefieldminimizeoutcome_iterations: (a: number) => number;
|
|
3473
|
-
readonly forcefieldminimizeparams_energyTolerance: (a: number) => number;
|
|
3474
|
-
readonly forcefieldminimizeparams_forceTolerance: (a: number) => number;
|
|
3475
|
-
readonly forcefieldminimizeparams_maxIterations: (a: number) => number;
|
|
3476
|
-
readonly forcefieldminimizeparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3477
|
-
readonly forcefieldminimizeparams_set_energyTolerance: (a: number, b: any) => [number, number];
|
|
3478
|
-
readonly forcefieldminimizeparams_set_forceTolerance: (a: number, b: any) => [number, number];
|
|
3479
|
-
readonly forcefieldminimizeparams_set_maxIterations: (a: number, b: any) => [number, number];
|
|
3480
|
-
readonly fragmentcxsmileswriteparams_atomSymbols: (a: number) => any;
|
|
3481
|
-
readonly fragmentcxsmileswriteparams_atoms: (a: number) => any;
|
|
3482
|
-
readonly fragmentcxsmileswriteparams_bondSymbols: (a: number) => any;
|
|
3483
|
-
readonly fragmentcxsmileswriteparams_bonds: (a: number) => any;
|
|
3484
|
-
readonly fragmentcxsmileswriteparams_cx: (a: number) => number;
|
|
3485
|
-
readonly fragmentcxsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
3486
|
-
readonly fragmentcxsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
|
|
3487
|
-
readonly fragmentcxsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
|
|
3488
|
-
readonly fragmentcxsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
|
|
3489
|
-
readonly fragmentcxsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
|
|
3490
|
-
readonly fragmentcxsmileswriteparams_set_cx: (a: number, b: any) => [number, number];
|
|
3491
|
-
readonly fragmentsmileswriteparams_atomSymbols: (a: number) => any;
|
|
3492
|
-
readonly fragmentsmileswriteparams_atoms: (a: number) => any;
|
|
3493
|
-
readonly fragmentsmileswriteparams_bondSymbols: (a: number) => any;
|
|
3494
|
-
readonly fragmentsmileswriteparams_bonds: (a: number) => any;
|
|
3495
|
-
readonly fragmentsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
3496
|
-
readonly fragmentsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
|
|
3497
|
-
readonly fragmentsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
|
|
3498
|
-
readonly fragmentsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
|
|
3499
|
-
readonly fragmentsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
|
|
3500
|
-
readonly fragmentsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
|
|
3501
|
-
readonly fragmentsmileswriteparams_smiles: (a: number) => number;
|
|
3502
|
-
readonly functionstatus_explanation: (a: number) => any;
|
|
3503
|
-
readonly functionstatus_kind: (a: number) => [number, number];
|
|
3504
|
-
readonly functionstatus_reference: (a: number) => any;
|
|
3505
|
-
readonly hydrogenerror_cause: (a: number) => [number, number, number];
|
|
3506
|
-
readonly hydrogenerror_domain: (a: number) => [number, number];
|
|
3507
|
-
readonly hydrogenerror_kind: (a: number) => [number, number];
|
|
3508
|
-
readonly hydrogenerror_message: (a: number) => [number, number];
|
|
3509
|
-
readonly kekulizeerror_actual: (a: number) => any;
|
|
3510
|
-
readonly kekulizeerror_after: (a: number) => any;
|
|
3511
|
-
readonly kekulizeerror_atom: (a: number) => any;
|
|
3512
|
-
readonly kekulizeerror_atomCount: (a: number) => any;
|
|
3513
|
-
readonly kekulizeerror_before: (a: number) => any;
|
|
3514
|
-
readonly kekulizeerror_begin: (a: number) => any;
|
|
3515
|
-
readonly kekulizeerror_bitWidth: (a: number) => any;
|
|
3516
|
-
readonly kekulizeerror_bond: (a: number) => any;
|
|
3517
|
-
readonly kekulizeerror_cause: (a: number) => [number, number, number];
|
|
3518
|
-
readonly kekulizeerror_domain: (a: number) => [number, number];
|
|
3519
|
-
readonly kekulizeerror_end: (a: number) => any;
|
|
3520
|
-
readonly kekulizeerror_expected: (a: number) => any;
|
|
3521
|
-
readonly kekulizeerror_field: (a: number) => any;
|
|
3522
|
-
readonly kekulizeerror_kind: (a: number) => [number, number];
|
|
3523
|
-
readonly kekulizeerror_message: (a: number) => [number, number];
|
|
3524
|
-
readonly kekulizeerror_problemAtoms: (a: number) => any;
|
|
3525
|
-
readonly kekulizeerror_questions: (a: number) => any;
|
|
3526
|
-
readonly kekulizeerror_reason: (a: number) => any;
|
|
3527
|
-
readonly kekulizeparams_canonical: (a: number) => number;
|
|
3528
|
-
readonly kekulizeparams_markAtomsBonds: (a: number) => number;
|
|
3529
|
-
readonly kekulizeparams_maxBacktracks: (a: number) => number;
|
|
3530
|
-
readonly kekulizeparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
3531
|
-
readonly kekulizeparams_set_canonical: (a: number, b: any) => [number, number];
|
|
3532
|
-
readonly kekulizeparams_set_markAtomsBonds: (a: number, b: any) => [number, number];
|
|
3533
|
-
readonly kekulizeparams_set_maxBacktracks: (a: number, b: any) => [number, number];
|
|
3534
|
-
readonly ligandref_atom: (a: number) => any;
|
|
3535
|
-
readonly ligandref_isImplicitHydrogen: (a: number) => number;
|
|
3536
|
-
readonly ligandref_new: (a: any) => [number, number, number];
|
|
3537
|
-
readonly matrixerror_atom: (a: number) => [number, number, number];
|
|
3538
|
-
readonly matrixerror_atomCount: (a: number) => [number, number, number];
|
|
3539
|
-
readonly matrixerror_bond: (a: number) => [number, number, number];
|
|
3540
|
-
readonly matrixerror_bondCount: (a: number) => [number, number, number];
|
|
3541
|
-
readonly matrixerror_cause: (a: number) => any;
|
|
3542
|
-
readonly matrixerror_conformerId: (a: number) => [number, number, number];
|
|
3543
|
-
readonly matrixerror_dimension: (a: number) => [number, number, number];
|
|
3544
|
-
readonly matrixerror_domain: (a: number) => [number, number];
|
|
3545
|
-
readonly matrixerror_endpoint: (a: number) => [number, number, number];
|
|
3546
|
-
readonly matrixerror_firstPosition: (a: number) => [number, number, number];
|
|
3547
|
-
readonly matrixerror_kind: (a: number) => [number, number];
|
|
3548
|
-
readonly matrixerror_message: (a: number) => [number, number];
|
|
3549
|
-
readonly matrixerror_order: (a: number) => [number, number, number];
|
|
3550
|
-
readonly matrixerror_position: (a: number) => [number, number, number];
|
|
3551
|
-
readonly matrixerror_secondPosition: (a: number) => [number, number, number];
|
|
3552
|
-
readonly mmffatomproperties_atomType: (a: number) => number;
|
|
3553
|
-
readonly mmffatomproperties_formalCharge: (a: number) => number;
|
|
3554
|
-
readonly mmffatomproperties_partialCharge: (a: number) => number;
|
|
3555
|
-
readonly mmffconformeroptimizationparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
3556
|
-
readonly mmffconformeroptimizationparams_maxIterations: (a: number) => number;
|
|
3557
|
-
readonly mmffconformeroptimizationparams_mmffVariant: (a: number) => [number, number];
|
|
3558
|
-
readonly mmffconformeroptimizationparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
3559
|
-
readonly mmffconformeroptimizationparams_nonBondedThreshold: (a: number) => number;
|
|
3560
|
-
readonly mmffconformeroptimizationparams_numThreads: (a: number) => number;
|
|
3561
|
-
readonly mmffconformeroptimizationparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
3562
|
-
readonly mmffconformeroptimizationparams_set_maxIterations: (a: number, b: any) => [number, number];
|
|
3563
|
-
readonly mmffconformeroptimizationparams_set_mmffVariant: (a: number, b: any) => [number, number];
|
|
3564
|
-
readonly mmffconformeroptimizationparams_set_nonBondedThreshold: (a: number, b: any) => [number, number];
|
|
3565
|
-
readonly mmffconformeroptimizationparams_set_numThreads: (a: number, b: any) => [number, number];
|
|
3566
|
-
readonly mmffenergygradient_energy: (a: number) => number;
|
|
3567
|
-
readonly mmffenergygradient_gradient: (a: number) => any;
|
|
3568
|
-
readonly mmffevaluationparams_conformerId: (a: number) => any;
|
|
3569
|
-
readonly mmffevaluationparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
3570
|
-
readonly mmffevaluationparams_mmffVariant: (a: number) => [number, number];
|
|
3571
|
-
readonly mmffevaluationparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
3572
|
-
readonly mmffevaluationparams_nonBondedThreshold: (a: number) => number;
|
|
3573
|
-
readonly mmffevaluationparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3574
|
-
readonly mmffevaluationparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
3575
|
-
readonly mmffevaluationparams_set_mmffVariant: (a: number, b: any) => [number, number];
|
|
3576
|
-
readonly mmffevaluationparams_set_nonBondedThreshold: (a: number, b: any) => [number, number];
|
|
3577
|
-
readonly mmffforcefielderror_actual: (a: number) => any;
|
|
3578
|
-
readonly mmffforcefielderror_atomIndex: (a: number) => any;
|
|
3579
|
-
readonly mmffforcefielderror_cause: (a: number) => any;
|
|
3580
|
-
readonly mmffforcefielderror_component: (a: number) => any;
|
|
3581
|
-
readonly mmffforcefielderror_expected: (a: number) => any;
|
|
3582
|
-
readonly mmffforcefielderror_kind: (a: number) => number;
|
|
3583
|
-
readonly mmffforcefielderror_message: (a: number) => [number, number];
|
|
3584
|
-
readonly mmffforcefielderror_requested: (a: number) => any;
|
|
3585
|
-
readonly mmffforcefieldparams_conformerId: (a: number) => any;
|
|
3586
|
-
readonly mmffforcefieldparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
3587
|
-
readonly mmffforcefieldparams_mmffVariant: (a: number) => [number, number];
|
|
3588
|
-
readonly mmffforcefieldparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
3589
|
-
readonly mmffforcefieldparams_nonBondedThreshold: (a: number) => number;
|
|
3590
|
-
readonly mmffforcefieldparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3591
|
-
readonly mmffforcefieldparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
3592
|
-
readonly mmffforcefieldparams_set_mmffVariant: (a: number, b: any) => [number, number];
|
|
3593
|
-
readonly mmffforcefieldparams_set_nonBondedThreshold: (a: number, b: any) => [number, number];
|
|
3594
|
-
readonly mmffmolpropertieserror_cause: (a: number) => any;
|
|
3595
|
-
readonly mmffmolpropertieserror_domain: (a: number) => [number, number];
|
|
3596
|
-
readonly mmffmolpropertieserror_kind: (a: number) => [number, number];
|
|
3597
|
-
readonly mmffmolpropertieserror_message: (a: number) => [number, number];
|
|
3598
|
-
readonly mmffoptimizationerror_cause: (a: number) => any;
|
|
3599
|
-
readonly mmffoptimizationerror_message: (a: number) => [number, number];
|
|
3600
|
-
readonly mmffoptimizationparams_conformerId: (a: number) => any;
|
|
3601
|
-
readonly mmffoptimizationparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
3602
|
-
readonly mmffoptimizationparams_maxIterations: (a: number) => number;
|
|
3603
|
-
readonly mmffoptimizationparams_mmffVariant: (a: number) => [number, number];
|
|
3604
|
-
readonly mmffoptimizationparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
3605
|
-
readonly mmffoptimizationparams_nonBondedThreshold: (a: number) => number;
|
|
3606
|
-
readonly mmffoptimizationparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
3607
|
-
readonly mmffoptimizationparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
3608
|
-
readonly mmffoptimizationparams_set_maxIterations: (a: number, b: any) => [number, number];
|
|
3609
|
-
readonly mmffoptimizationparams_set_mmffVariant: (a: number, b: any) => [number, number];
|
|
3610
|
-
readonly mmffoptimizationparams_set_nonBondedThreshold: (a: number, b: any) => [number, number];
|
|
3611
|
-
readonly mmffoptimizemoleculeconfresult_energy: (a: number) => number;
|
|
3612
|
-
readonly mmffoptimizemoleculeconfresult_needsMore: (a: number) => number;
|
|
3613
|
-
readonly mmffoptimizemoleculeconfresult_statusCode: (a: number) => number;
|
|
3614
|
-
readonly mmffoptimizemoleculeconfsresult_conformerResults: (a: number) => any;
|
|
3615
|
-
readonly mmffoptimizemoleculeconfsresult_molecule: (a: number) => number;
|
|
3616
|
-
readonly mmffoptimizemoleculeresult_molecule: (a: number) => number;
|
|
3617
|
-
readonly mmffoptimizemoleculeresult_needsMore: (a: number) => number;
|
|
3618
|
-
readonly mmffoptimizemoleculeresult_statusCode: (a: number) => number;
|
|
3619
|
-
readonly mmffproperties_atomType: (a: number, b: any) => [number, number, number];
|
|
3620
|
-
readonly mmffproperties_atoms: (a: number) => any;
|
|
3621
|
-
readonly mmffproperties_formalCharge: (a: number, b: any) => [number, number, number];
|
|
3622
|
-
readonly mmffproperties_isValid: (a: number) => number;
|
|
3623
|
-
readonly mmffproperties_partialCharge: (a: number, b: any) => [number, number, number];
|
|
3624
|
-
readonly mmffproperties_variant: (a: number) => number;
|
|
3625
|
-
readonly mmffpropertiesparams_mmffVariant: (a: number) => [number, number];
|
|
3626
|
-
readonly mmffpropertiesparams_new: (a: any) => [number, number, number];
|
|
3627
|
-
readonly mmffpropertiesparams_set_mmffVariant: (a: number, b: any) => [number, number];
|
|
3628
|
-
readonly mol2posterror_cause: (a: number) => any;
|
|
3629
|
-
readonly mol2posterror_domain: (a: number) => [number, number];
|
|
3630
|
-
readonly mol2posterror_kind: (a: number) => [number, number];
|
|
3631
|
-
readonly mol2posterror_message: (a: number) => [number, number];
|
|
3632
|
-
readonly mol2posterror_stage: (a: number) => any;
|
|
3633
|
-
readonly mol2readerror_cause: (a: number) => any;
|
|
3634
|
-
readonly mol2readerror_domain: (a: number) => [number, number];
|
|
3635
|
-
readonly mol2readerror_feature: (a: number) => any;
|
|
3636
|
-
readonly mol2readerror_kind: (a: number) => [number, number];
|
|
3637
|
-
readonly mol2readerror_message: (a: number) => [number, number];
|
|
3638
|
-
readonly mol2readerror_parseDetail: (a: number) => any;
|
|
3639
|
-
readonly mol2readparams_cleanupSubstructures: (a: number) => number;
|
|
3640
|
-
readonly mol2readparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
3641
|
-
readonly mol2readparams_removeHs: (a: number) => number;
|
|
3642
|
-
readonly mol2readparams_sanitize: (a: number) => number;
|
|
3643
|
-
readonly mol2readparams_set_cleanupSubstructures: (a: number, b: any) => [number, number];
|
|
3644
|
-
readonly mol2readparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
3645
|
-
readonly mol2readparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
3646
|
-
readonly mol2readparams_set_variant: (a: number, b: any) => [number, number];
|
|
3647
|
-
readonly mol2readparams_variant: (a: number) => number;
|
|
3648
|
-
readonly molblockwriteparams_coordinateSelection: (a: number) => number;
|
|
3649
|
-
readonly molblockwriteparams_force2d: (a: number) => number;
|
|
3650
|
-
readonly molblockwriteparams_format: (a: number) => number;
|
|
3651
|
-
readonly molblockwriteparams_includeCoordinates: (a: number) => number;
|
|
3652
|
-
readonly molblockwriteparams_includeStereo: (a: number) => number;
|
|
3653
|
-
readonly molblockwriteparams_kekulize: (a: number) => number;
|
|
3654
|
-
readonly molblockwriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
|
|
3655
|
-
readonly molblockwriteparams_precision: (a: number) => number;
|
|
3656
|
-
readonly molblockwriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
|
|
3657
|
-
readonly molblockwriteparams_set_force2d: (a: number, b: any) => [number, number];
|
|
3658
|
-
readonly molblockwriteparams_set_format: (a: number, b: any) => [number, number];
|
|
3659
|
-
readonly molblockwriteparams_set_includeCoordinates: (a: number, b: any) => [number, number];
|
|
3660
|
-
readonly molblockwriteparams_set_includeStereo: (a: number, b: any) => [number, number];
|
|
3661
|
-
readonly molblockwriteparams_set_kekulize: (a: number, b: any) => [number, number];
|
|
3662
|
-
readonly molblockwriteparams_set_precision: (a: number, b: any) => [number, number];
|
|
3663
|
-
readonly molcoordinateselection_Auto: () => number;
|
|
3664
|
-
readonly molcoordinateselection_ThreeD: (a: any) => [number, number, number];
|
|
3665
|
-
readonly molcoordinateselection_TwoD: (a: any) => [number, number, number];
|
|
3666
|
-
readonly molcoordinateselection_id: (a: number) => any;
|
|
3667
|
-
readonly molcoordinateselection_kind: (a: number) => [number, number];
|
|
3668
|
-
readonly molecularforcefield_energy: (a: number) => [number, number, number];
|
|
3669
|
-
readonly molecularforcefield_energyGradient: (a: number) => [number, number, number];
|
|
3670
|
-
readonly molecularforcefield_fixedAtoms: (a: number) => any;
|
|
3671
|
-
readonly molecularforcefield_gradient: (a: number) => [number, number, number];
|
|
3672
|
-
readonly molecularforcefield_gradientUnconstrained: (a: number) => [number, number, number];
|
|
3673
|
-
readonly molecularforcefield_minimizeWithParams_: (a: number, b: number) => [number, number, number];
|
|
3674
|
-
readonly molecularforcefield_minimize_: (a: number, b: any) => [number, number, number];
|
|
3675
|
-
readonly molecularforcefield_position: (a: number, b: any) => [number, number, number];
|
|
3676
|
-
readonly molecularforcefield_positions: (a: number) => any;
|
|
3677
|
-
readonly molecularforcefield_setFixedAtoms_: (a: number, b: any) => [number, number];
|
|
3678
|
-
readonly molecularforcefield_setPosition_: (a: number, b: any, c: any) => [number, number];
|
|
3679
|
-
readonly molecularforcefield_setPositions_: (a: number, b: any) => [number, number];
|
|
3680
|
-
readonly molecularioerror_cause: (a: number) => any;
|
|
3681
|
-
readonly molecularioerror_coordinateId: (a: number) => any;
|
|
3682
|
-
readonly molecularioerror_coordinateKind: (a: number) => any;
|
|
3683
|
-
readonly molecularioerror_dimension: (a: number) => any;
|
|
3684
|
-
readonly molecularioerror_domain: (a: number) => [number, number];
|
|
3685
|
-
readonly molecularioerror_errno: (a: number) => any;
|
|
3686
|
-
readonly molecularioerror_filename: (a: number) => any;
|
|
3687
|
-
readonly molecularioerror_format: (a: number) => any;
|
|
3688
|
-
readonly molecularioerror_ioKind: (a: number) => any;
|
|
3689
|
-
readonly molecularioerror_kind: (a: number) => [number, number];
|
|
3690
|
-
readonly molecularioerror_message: (a: number) => [number, number];
|
|
3691
|
-
readonly molecularioerror_parameterDetail: (a: number) => any;
|
|
3692
|
-
readonly molecularioerror_parameterName: (a: number) => any;
|
|
3693
|
-
readonly molecularioerror_stage: (a: number) => any;
|
|
3694
|
-
readonly molecularioerror_threeD: (a: number) => any;
|
|
3695
|
-
readonly molecularioerror_twoD: (a: number) => any;
|
|
3696
|
-
readonly molecule_add3dConformerWithParams_: (a: number, b: any, c: number) => [number, number, number];
|
|
3697
|
-
readonly molecule_add3dConformer_: (a: number, b: any, c: any) => [number, number, number];
|
|
3698
|
-
readonly molecule_addHydrogensWithParams_: (a: number, b: any) => [number, number];
|
|
3699
|
-
readonly molecule_addHydrogens_: (a: number, b: any) => [number, number];
|
|
3700
|
-
readonly molecule_alignConformersWithParams_: (a: number, b: number) => [number, number, number];
|
|
3701
|
-
readonly molecule_alignConformers_: (a: number, b: any) => [number, number, number];
|
|
3702
|
-
readonly molecule_alignToWithParams_: (a: number, b: number, c: number) => [number, number, number];
|
|
3703
|
-
readonly molecule_alignTo_: (a: number, b: number, c: any) => [number, number, number];
|
|
3704
|
-
readonly molecule_alignmentTransformTo: (a: number, b: number, c: any) => [number, number, number];
|
|
3705
|
-
readonly molecule_alignmentTransformToWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3706
|
-
readonly molecule_allConformerBestRmsds: (a: number, b: any) => [number, number, number, number];
|
|
3707
|
-
readonly molecule_allConformerBestRmsdsWithParams: (a: number, b: number) => [number, number, number, number];
|
|
3708
|
-
readonly molecule_assignAromaticityWithParams_: (a: number, b: number) => [number, number];
|
|
3709
|
-
readonly molecule_assignAromaticity_: (a: number, b: any) => [number, number];
|
|
3710
|
-
readonly molecule_assignChiralTagsFromStructureWithParams_: (a: number, b: number) => [number, number];
|
|
3711
|
-
readonly molecule_assignChiralTagsFromStructure_: (a: number, b: any) => [number, number];
|
|
3712
|
-
readonly molecule_assignCipLabelsWithOptions_: (a: number, b: number) => [number, number];
|
|
3713
|
-
readonly molecule_assignCipLabels_: (a: number, b: any) => [number, number];
|
|
3714
|
-
readonly molecule_assignRadicals_: (a: number) => [number, number];
|
|
3715
|
-
readonly molecule_assignRingFamiliesWithParams_: (a: number, b: any) => [number, number];
|
|
3716
|
-
readonly molecule_assignRingFamilies_: (a: number, b: any) => [number, number];
|
|
3717
|
-
readonly molecule_assignRings_: (a: number) => [number, number];
|
|
3718
|
-
readonly molecule_assignValenceWithParams_: (a: number, b: number) => [number, number];
|
|
3719
|
-
readonly molecule_assignValence_: (a: number, b: any) => [number, number];
|
|
3720
|
-
readonly molecule_atom: (a: number, b: any) => [number, number, number];
|
|
3721
|
-
readonly molecule_atomMetadata: (a: number, b: any) => [number, number, number, number];
|
|
3722
|
-
readonly molecule_atomProperty: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
3723
|
-
readonly molecule_atomPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
3724
|
-
readonly molecule_atomicNumbers: (a: number) => [number, number];
|
|
3725
|
-
readonly molecule_atoms: (a: number) => [number, number];
|
|
3726
|
-
readonly molecule_bestAlignmentTo: (a: number, b: number, c: any) => [number, number, number];
|
|
3727
|
-
readonly molecule_bestAlignmentToWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3728
|
-
readonly molecule_bestRmsdTo: (a: number, b: number, c: any) => [number, number, number];
|
|
3729
|
-
readonly molecule_bestRmsdToWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3730
|
-
readonly molecule_bond: (a: number, b: any) => [number, number, number];
|
|
3731
|
-
readonly molecule_bondPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
|
|
3732
|
-
readonly molecule_bonds: (a: number) => [number, number];
|
|
3733
|
-
readonly molecule_cipComputed: (a: number) => [number, number, number];
|
|
3734
|
-
readonly molecule_clear3dConformers_: (a: number) => [number, number];
|
|
3735
|
-
readonly molecule_conformers3d: (a: number) => any;
|
|
3736
|
-
readonly molecule_coordinateRmsdTo: (a: number, b: number, c: any) => [number, number, number];
|
|
3737
|
-
readonly molecule_coordinateRmsdToWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3738
|
-
readonly molecule_coordinates2d: (a: number) => [number, number];
|
|
3739
|
-
readonly molecule_coordinates3d: (a: number, b: any) => [number, number, number, number];
|
|
3740
|
-
readonly molecule_detectChemistryProblems: (a: number, b: any) => [number, number, number];
|
|
3741
|
-
readonly molecule_detectChemistryProblemsWithParams: (a: number, b: any) => [number, number, number];
|
|
3742
|
-
readonly molecule_dgBoundsMatrix: (a: number) => [number, number, number];
|
|
3743
|
-
readonly molecule_distanceMatrix: (a: number, b: any) => [number, number, number];
|
|
3744
|
-
readonly molecule_distanceMatrix3d: (a: number, b: any) => [number, number, number];
|
|
3745
|
-
readonly molecule_distanceMatrix3dWithParams: (a: number, b: any) => [number, number, number];
|
|
3746
|
-
readonly molecule_distanceMatrixWithParams: (a: number, b: any) => [number, number, number];
|
|
3747
|
-
readonly molecule_embed3dConformerResultWithParams_: (a: number, b: number) => [number, number, number];
|
|
3748
|
-
readonly molecule_embed3dConformerResult_: (a: number, b: any) => [number, number, number];
|
|
3749
|
-
readonly molecule_embed3dConformerWithParams_: (a: number, b: number) => [number, number];
|
|
3750
|
-
readonly molecule_embed3dConformer_: (a: number, b: any) => [number, number];
|
|
3751
|
-
readonly molecule_embed3dConformersResultWithParams_: (a: number, b: any, c: number) => [number, number, number];
|
|
3752
|
-
readonly molecule_embed3dConformersResult_: (a: number, b: any, c: any) => [number, number, number];
|
|
3753
|
-
readonly molecule_embed3dConformersWithParams_: (a: number, b: any, c: number) => [number, number];
|
|
3754
|
-
readonly molecule_embed3dConformers_: (a: number, b: any, c: any) => [number, number];
|
|
3755
|
-
readonly molecule_findChiralCenters: (a: number, b: any) => [number, number, number];
|
|
3756
|
-
readonly molecule_fragments: (a: number) => [number, number, number, number];
|
|
3757
|
-
readonly molecule_fromMol: (a: number, b: number, c: any) => [number, number, number];
|
|
3758
|
-
readonly molecule_fromMol2: (a: number, b: number, c: any) => [number, number, number];
|
|
3759
|
-
readonly molecule_fromMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3760
|
-
readonly molecule_fromMolWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3761
|
-
readonly molecule_fromParts: (a: number, b: number, c: number) => [number, number, number];
|
|
3762
|
-
readonly molecule_fromSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
3763
|
-
readonly molecule_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3764
|
-
readonly molecule_fromSmiles: (a: number, b: number, c: any) => [number, number, number];
|
|
3765
|
-
readonly molecule_fromSmilesWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3766
|
-
readonly molecule_fromSmilesWithSanitize: (a: number, b: number, c: any) => [number, number, number];
|
|
3767
|
-
readonly molecule_fromXyzBlock: (a: number, b: number) => [number, number, number];
|
|
3768
|
-
readonly molecule_has2dCoordinates: (a: number) => number;
|
|
3769
|
-
readonly molecule_hasValenceViolation: (a: number, b: any) => [number, number, number];
|
|
3770
|
-
readonly molecule_kekulizeBondsWithParams_: (a: number, b: any) => [number, number];
|
|
3771
|
-
readonly molecule_kekulizeBonds_: (a: number, b: any) => [number, number];
|
|
3772
|
-
readonly molecule_largestFragment: (a: number) => [number, number, number];
|
|
3773
|
-
readonly molecule_mmffEnergyGradient: (a: number, b: any) => [number, number, number];
|
|
3774
|
-
readonly molecule_mmffEnergyGradientWithParams: (a: number, b: number) => [number, number, number];
|
|
3775
|
-
readonly molecule_mmffForceField: (a: number, b: any) => [number, number, number];
|
|
3776
|
-
readonly molecule_mmffForceFieldWithParams: (a: number, b: number) => [number, number, number];
|
|
3777
|
-
readonly molecule_mmffHasAllMoleculeParams: (a: number) => [number, number, number];
|
|
3778
|
-
readonly molecule_mmffProperties: (a: number, b: any) => [number, number, number];
|
|
3779
|
-
readonly molecule_mmffPropertiesWithParams: (a: number, b: number) => [number, number, number];
|
|
3780
|
-
readonly molecule_nameOrEmpty: (a: number) => [number, number, number, number];
|
|
3781
|
-
readonly molecule_new: () => number;
|
|
3782
|
-
readonly molecule_num3dConformers: (a: number) => number;
|
|
3783
|
-
readonly molecule_numAtoms: (a: number) => number;
|
|
3784
|
-
readonly molecule_numBonds: (a: number) => number;
|
|
3785
|
-
readonly molecule_numConformers3d: (a: number) => number;
|
|
3786
|
-
readonly molecule_perceiveStereochemistry: (a: number) => [number, number];
|
|
3787
|
-
readonly molecule_potentialStereo: (a: number, b: any) => [number, number, number];
|
|
3788
|
-
readonly molecule_potentialStereoWithParams: (a: number, b: number) => [number, number, number];
|
|
3789
|
-
readonly molecule_properties: (a: number) => number;
|
|
3790
|
-
readonly molecule_property: (a: number, b: number, c: number) => any;
|
|
3791
|
-
readonly molecule_propertyKeys: (a: number) => [number, number, number, number];
|
|
3792
|
-
readonly molecule_propertyOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
|
|
3793
|
-
readonly molecule_readMol: (a: number, b: number, c: any) => [number, number, number];
|
|
3794
|
-
readonly molecule_readMol2: (a: number, b: number, c: any) => [number, number, number];
|
|
3795
|
-
readonly molecule_readMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3796
|
-
readonly molecule_readMolWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3797
|
-
readonly molecule_readSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
3798
|
-
readonly molecule_readSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
3799
|
-
readonly molecule_readXyz: (a: number, b: number) => [number, number, number];
|
|
3800
|
-
readonly molecule_removeHydrogensWithParams_: (a: number, b: any) => [number, number];
|
|
3801
|
-
readonly molecule_removeHydrogens_: (a: number, b: any) => [number, number];
|
|
3802
|
-
readonly molecule_sanitize: (a: number, b: any) => [number, number, number];
|
|
3803
|
-
readonly molecule_sanitizeWithParams: (a: number, b: any) => [number, number, number];
|
|
3804
|
-
readonly molecule_sanitizeWithParams_: (a: number, b: any) => [number, number];
|
|
3805
|
-
readonly molecule_sanitize_: (a: number, b: any) => [number, number];
|
|
3806
|
-
readonly molecule_sdfDataFieldNames: (a: number) => [number, number, number, number];
|
|
3807
|
-
readonly molecule_sdfDataFieldOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
|
|
3808
|
-
readonly molecule_set2dCoordinatesWithParams_: (a: number, b: any, c: number) => [number, number];
|
|
3809
|
-
readonly molecule_set2dCoordinates_: (a: number, b: any, c: any) => [number, number];
|
|
3810
|
-
readonly molecule_set3dCoordinatesWithParams_: (a: number, b: any, c: number) => [number, number];
|
|
3811
|
-
readonly molecule_set3dCoordinates_: (a: number, b: any, c: any) => [number, number];
|
|
3812
|
-
readonly molecule_setAtomPositionWithParams_: (a: number, b: any, c: any, d: number) => [number, number];
|
|
3813
|
-
readonly molecule_setAtomPosition_: (a: number, b: any, c: any, d: any) => [number, number];
|
|
3814
|
-
readonly molecule_setAtomProperty_: (a: number, b: any, c: number, d: number, e: any) => [number, number];
|
|
3815
|
-
readonly molecule_setOnly3dConformerWithParams_: (a: number, b: any, c: number) => [number, number, number];
|
|
3816
|
-
readonly molecule_setOnly3dConformer_: (a: number, b: any, c: any) => [number, number, number];
|
|
3817
|
-
readonly molecule_tetrahedralStereo: (a: number) => [number, number, number];
|
|
3818
|
-
readonly molecule_toBuilder: (a: number) => number;
|
|
3819
|
-
readonly molecule_toCxSmiles: (a: number, b: any) => [number, number, number, number];
|
|
3820
|
-
readonly molecule_toCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
3821
|
-
readonly molecule_toFragmentCxSmiles: (a: number, b: any, c: any) => [number, number, number, number];
|
|
3822
|
-
readonly molecule_toFragmentCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
3823
|
-
readonly molecule_toFragmentSmiles: (a: number, b: any, c: any) => [number, number, number, number];
|
|
3824
|
-
readonly molecule_toFragmentSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
3825
|
-
readonly molecule_toMol: (a: number, b: any) => [number, number, number, number];
|
|
3826
|
-
readonly molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3827
|
-
readonly molecule_toRandomSmiles: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
3828
|
-
readonly molecule_toRandomSmilesWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
|
|
3829
|
-
readonly molecule_toSdf: (a: number, b: any) => [number, number, number, number];
|
|
3830
|
-
readonly molecule_toSdf2d: (a: number, b: any) => [number, number, number, number];
|
|
3831
|
-
readonly molecule_toSdf2dWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3832
|
-
readonly molecule_toSdf3d: (a: number, b: any) => [number, number, number, number];
|
|
3833
|
-
readonly molecule_toSdf3dWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3834
|
-
readonly molecule_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3835
|
-
readonly molecule_toSmiles: (a: number, b: any) => [number, number, number, number];
|
|
3836
|
-
readonly molecule_toSmilesWithParams: (a: number, b: number) => [number, number, number, number];
|
|
3837
|
-
readonly molecule_toXyz: (a: number, b: any) => [number, number, number, number];
|
|
3838
|
-
readonly molecule_toXyzWithParams: (a: number, b: any) => [number, number, number, number];
|
|
3839
|
-
readonly molecule_topology: (a: number) => number;
|
|
3840
|
-
readonly molecule_uffEnergyGradient: (a: number, b: any) => [number, number, number];
|
|
3841
|
-
readonly molecule_uffEnergyGradientWithParams: (a: number, b: number) => [number, number, number];
|
|
3842
|
-
readonly molecule_uffForceField: (a: number, b: any) => [number, number, number];
|
|
3843
|
-
readonly molecule_uffForceFieldWithParams: (a: number, b: number) => [number, number, number];
|
|
3844
|
-
readonly molecule_uffHasAllMoleculeParams: (a: number) => [number, number, number];
|
|
3845
|
-
readonly molecule_with2dCoordinateBlock: (a: number, b: any, c: any) => [number, number, number];
|
|
3846
|
-
readonly molecule_with2dCoordinateBlockWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3847
|
-
readonly molecule_with3dConformer: (a: number, b: any) => [number, number, number];
|
|
3848
|
-
readonly molecule_with3dConformerResult: (a: number, b: any) => [number, number, number];
|
|
3849
|
-
readonly molecule_with3dConformerResultWithParams: (a: number, b: number) => [number, number, number];
|
|
3850
|
-
readonly molecule_with3dConformerWithParams: (a: number, b: number) => [number, number, number];
|
|
3851
|
-
readonly molecule_with3dConformers: (a: number, b: any, c: any) => [number, number, number];
|
|
3852
|
-
readonly molecule_with3dConformersResult: (a: number, b: any, c: any) => [number, number, number];
|
|
3853
|
-
readonly molecule_with3dConformersResultWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3854
|
-
readonly molecule_with3dConformersWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3855
|
-
readonly molecule_with3dCoordinates: (a: number, b: any, c: any) => [number, number, number];
|
|
3856
|
-
readonly molecule_with3dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3857
|
-
readonly molecule_withAdded3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
3858
|
-
readonly molecule_withAdded3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3859
|
-
readonly molecule_withAlignedConformers: (a: number, b: any) => [number, number, number];
|
|
3860
|
-
readonly molecule_withAlignedConformersWithParams: (a: number, b: number) => [number, number, number];
|
|
3861
|
-
readonly molecule_withAlignmentTo: (a: number, b: number, c: any) => [number, number, number];
|
|
3862
|
-
readonly molecule_withAlignmentToWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3863
|
-
readonly molecule_withAssignedAromaticity: (a: number, b: any) => [number, number, number];
|
|
3864
|
-
readonly molecule_withAssignedAromaticityWithParams: (a: number, b: number) => [number, number, number];
|
|
3865
|
-
readonly molecule_withAssignedRadicals: (a: number) => [number, number, number];
|
|
3866
|
-
readonly molecule_withAssignedRingFamilies: (a: number, b: any) => [number, number, number];
|
|
3867
|
-
readonly molecule_withAssignedRingFamiliesWithParams: (a: number, b: any) => [number, number, number];
|
|
3868
|
-
readonly molecule_withAssignedRings: (a: number) => [number, number, number];
|
|
3869
|
-
readonly molecule_withAssignedValence: (a: number, b: any) => [number, number, number];
|
|
3870
|
-
readonly molecule_withAssignedValenceWithParams: (a: number, b: number) => [number, number, number];
|
|
3871
|
-
readonly molecule_withAtomPosition: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
3872
|
-
readonly molecule_withAtomPositionWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
|
|
3873
|
-
readonly molecule_withAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number, number];
|
|
3874
|
-
readonly molecule_withChiralTagsFromStructure: (a: number, b: any) => [number, number, number];
|
|
3875
|
-
readonly molecule_withChiralTagsFromStructureWithParams: (a: number, b: number) => [number, number, number];
|
|
3876
|
-
readonly molecule_withCipLabels: (a: number, b: any) => [number, number, number];
|
|
3877
|
-
readonly molecule_withCipLabelsWithOptions: (a: number, b: number) => [number, number, number];
|
|
3878
|
-
readonly molecule_withCleared3dConformers: (a: number) => [number, number, number];
|
|
3879
|
-
readonly molecule_withHydrogens: (a: number, b: any) => [number, number, number];
|
|
3880
|
-
readonly molecule_withHydrogensWithParams: (a: number, b: any) => [number, number, number];
|
|
3881
|
-
readonly molecule_withKekulizedBonds: (a: number, b: any) => [number, number, number];
|
|
3882
|
-
readonly molecule_withKekulizedBondsWithParams: (a: number, b: any) => [number, number, number];
|
|
3883
|
-
readonly molecule_withMmffOptimized: (a: number, b: any) => [number, number, number];
|
|
3884
|
-
readonly molecule_withMmffOptimizedConformers: (a: number, b: any) => [number, number, number];
|
|
3885
|
-
readonly molecule_withMmffOptimizedConformersWithParams: (a: number, b: number) => [number, number, number];
|
|
3886
|
-
readonly molecule_withMmffOptimizedWithParams: (a: number, b: number) => [number, number, number];
|
|
3887
|
-
readonly molecule_withName: (a: number, b: number, c: number) => [number, number, number];
|
|
3888
|
-
readonly molecule_withOnly3dConformer: (a: number, b: any, c: any) => [number, number, number];
|
|
3889
|
-
readonly molecule_withOnly3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
|
|
3890
|
-
readonly molecule_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
3891
|
-
readonly molecule_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
3892
|
-
readonly molecule_withUffOptimized: (a: number, b: any) => [number, number, number];
|
|
3893
|
-
readonly molecule_withUffOptimizedConformers: (a: number, b: any) => [number, number, number];
|
|
3894
|
-
readonly molecule_withUffOptimizedConformersWithParams: (a: number, b: number) => [number, number, number];
|
|
3895
|
-
readonly molecule_withUffOptimizedWithParams: (a: number, b: number) => [number, number, number];
|
|
3896
|
-
readonly molecule_withoutHydrogens: (a: number, b: any) => [number, number, number];
|
|
3897
|
-
readonly molecule_withoutHydrogensWithParams: (a: number, b: any) => [number, number, number];
|
|
3898
|
-
readonly molecule_writeMol: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3899
|
-
readonly molecule_writeMolWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3900
|
-
readonly molecule_writeSdf: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3901
|
-
readonly molecule_writeSdfFiles: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
|
|
3902
|
-
readonly molecule_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
|
|
3903
|
-
readonly molecule_writeSdfWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3904
|
-
readonly molecule_writeXyz: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3905
|
-
readonly molecule_writeXyzWithParams: (a: number, b: number, c: number, d: any) => [number, number];
|
|
3906
|
-
readonly moleculebatch_dgBoundsMatrixList: (a: number, b: any) => [number, number, number];
|
|
3907
|
-
readonly moleculebatch_dgBoundsMatrixListWithParams: (a: number, b: number) => [number, number, number];
|
|
3908
|
-
readonly moleculebatch_errorMode: (a: number) => number;
|
|
3909
|
-
readonly moleculebatch_errors: (a: number) => [number, number];
|
|
3910
|
-
readonly moleculebatch_fromDatasetIndices: (a: any, b: any, c: any) => [number, number, number];
|
|
3911
|
-
readonly moleculebatch_fromRecords: (a: any, b: number) => [number, number, number];
|
|
3912
|
-
readonly moleculebatch_fromSdfRecords: (a: number, b: number, c: any) => [number, number, number];
|
|
3913
|
-
readonly moleculebatch_fromSdfRecordsWithParams: (a: number, b: number, c: any, d: any, e: any) => [number, number, number];
|
|
3914
|
-
readonly moleculebatch_fromSmilesList: (a: any, b: any, c: any) => [number, number, number];
|
|
3915
|
-
readonly moleculebatch_fromSmilesListWithParams: (a: any, b: number, c: number) => [number, number, number];
|
|
3916
|
-
readonly moleculebatch_get: (a: number, b: any) => [number, number, number];
|
|
3917
|
-
readonly moleculebatch_invalidCount: (a: number) => number;
|
|
3918
|
-
readonly moleculebatch_invalidMask: (a: number) => any;
|
|
3919
|
-
readonly moleculebatch_isEmpty: (a: number) => number;
|
|
3920
|
-
readonly moleculebatch_len: (a: number) => number;
|
|
3921
|
-
readonly moleculebatch_parallelJobs: (a: number) => any;
|
|
3922
|
-
readonly moleculebatch_progressBar: (a: number) => any;
|
|
3923
|
-
readonly moleculebatch_readSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
3924
|
-
readonly moleculebatch_readSdfWithParams: (a: number, b: number, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
3925
|
-
readonly moleculebatch_records: (a: number) => [number, number];
|
|
3926
|
-
readonly moleculebatch_sanitize: (a: number, b: any, c: any) => [number, number, number];
|
|
3927
|
-
readonly moleculebatch_sanitizeWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3928
|
-
readonly moleculebatch_toList: (a: number) => any;
|
|
3929
|
-
readonly moleculebatch_toSmilesList: (a: number, b: any, c: any) => [number, number, number];
|
|
3930
|
-
readonly moleculebatch_toSmilesListWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3931
|
-
readonly moleculebatch_validCount: (a: number) => number;
|
|
3932
|
-
readonly moleculebatch_validMask: (a: number) => any;
|
|
3933
|
-
readonly moleculebatch_withHydrogens: (a: number, b: any, c: any) => [number, number, number];
|
|
3934
|
-
readonly moleculebatch_withHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3935
|
-
readonly moleculebatch_withKekulizedBonds: (a: number, b: any, c: any) => [number, number, number];
|
|
3936
|
-
readonly moleculebatch_withKekulizedBondsWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3937
|
-
readonly moleculebatch_withParallelJobs: (a: number, b: any) => [number, number, number];
|
|
3938
|
-
readonly moleculebatch_withProgressBar: (a: number, b: any) => [number, number, number];
|
|
3939
|
-
readonly moleculebatch_withValidRecords: (a: number) => number;
|
|
3940
|
-
readonly moleculebatch_withoutHydrogens: (a: number, b: any, c: any) => [number, number, number];
|
|
3941
|
-
readonly moleculebatch_withoutHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
|
|
3942
|
-
readonly moleculebatch_writeSdf: (a: number, b: number, c: number, d: any) => [number, number, number];
|
|
3943
|
-
readonly moleculebatch_writeSdfFiles: (a: number, b: number, c: number, d: any) => [number, number, number];
|
|
3944
|
-
readonly moleculebatch_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any, f: any) => [number, number, number];
|
|
3945
|
-
readonly moleculebatch_writeSdfWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number];
|
|
3946
|
-
readonly moleculebuilder_add2dConformer: (a: number, b: any) => [number, number, number];
|
|
3947
|
-
readonly moleculebuilder_add3dConformer: (a: number, b: any) => [number, number, number];
|
|
3948
|
-
readonly moleculebuilder_addAtom: (a: number, b: number) => number;
|
|
3949
|
-
readonly moleculebuilder_addBond: (a: number, b: number) => [number, number, number];
|
|
3950
|
-
readonly moleculebuilder_addStereoGroup: (a: number, b: number) => [number, number, number];
|
|
3951
|
-
readonly moleculebuilder_addSubstanceGroup: (a: number, b: number) => [number, number, number];
|
|
3952
|
-
readonly moleculebuilder_atoms: (a: number) => any;
|
|
3953
|
-
readonly moleculebuilder_bondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
|
|
3954
|
-
readonly moleculebuilder_bonds: (a: number) => any;
|
|
3955
|
-
readonly moleculebuilder_build: (a: number) => [number, number, number];
|
|
3956
|
-
readonly moleculebuilder_coordinates: (a: number) => number;
|
|
3957
|
-
readonly moleculebuilder_degree: (a: number, b: any) => [number, number, number];
|
|
3958
|
-
readonly moleculebuilder_fromParts: (a: number, b: number, c: number) => number;
|
|
3959
|
-
readonly moleculebuilder_neighborBonds: (a: number, b: any) => [number, number, number];
|
|
3960
|
-
readonly moleculebuilder_new: () => number;
|
|
3961
|
-
readonly moleculebuilder_properties: (a: number) => number;
|
|
3962
|
-
readonly moleculebuilder_removeBondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
|
|
3963
|
-
readonly moleculebuilder_set2dCoordinates: (a: number, b: any) => [number, number];
|
|
3964
|
-
readonly moleculebuilder_setAtomFormalCharge: (a: number, b: any, c: any) => [number, number];
|
|
3965
|
-
readonly moleculebuilder_setBondOrder: (a: number, b: any, c: any) => [number, number];
|
|
3966
|
-
readonly moleculebuilder_stereoGroups: (a: number) => any;
|
|
3967
|
-
readonly moleculebuilder_substanceGroups: (a: number) => any;
|
|
3968
|
-
readonly moleculebuilder_withName: (a: number, b: number, c: number) => number;
|
|
3969
|
-
readonly moleculebuilder_withProperties: (a: number, b: number) => number;
|
|
3970
|
-
readonly moleculebuilder_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
|
|
3971
|
-
readonly moleculebuilder_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => number;
|
|
3972
|
-
readonly moleculeopspec_access: (a: number) => [number, number, number];
|
|
3973
|
-
readonly moleculeopspec_autoRemap: (a: number) => number;
|
|
3974
|
-
readonly moleculeopspec_cipState: (a: number) => [number, number];
|
|
3975
|
-
readonly moleculeopspec_derivedEffects: (a: number) => [number, number, number];
|
|
3976
|
-
readonly moleculeopspec_domain: (a: number) => [number, number];
|
|
3977
|
-
readonly moleculeopspec_implFn: (a: number) => [number, number];
|
|
3978
|
-
readonly moleculeopspec_ioRoundtrip: (a: number) => number;
|
|
3979
|
-
readonly moleculeopspec_kind: (a: number) => [number, number];
|
|
3980
|
-
readonly moleculeopspec_mayMutate: (a: number) => number;
|
|
3981
|
-
readonly moleculeopspec_method: (a: number) => [number, number];
|
|
3982
|
-
readonly moleculeopspec_output: (a: number) => [number, number];
|
|
3983
|
-
readonly moleculeopspec_parity: (a: number) => number;
|
|
3984
|
-
readonly moleculeopspec_requiresMapping: (a: number) => [number, number];
|
|
3985
|
-
readonly moleculeopspec_resultType: (a: number) => [number, number];
|
|
3986
|
-
readonly moleculeopspec_semanticPreconditions: (a: number) => number;
|
|
3987
|
-
readonly moleculeopspec_status: (a: number) => number;
|
|
3988
|
-
readonly moleculeproperties_computedPropNames: (a: number) => [number, number, number];
|
|
3989
|
-
readonly moleculeproperties_isPropComputed: (a: number, b: number, c: number) => [number, number, number];
|
|
3990
|
-
readonly moleculeproperties_name: (a: number) => [number, number, number];
|
|
3991
|
-
readonly moleculeproperties_prop: (a: number, b: number, c: number) => any;
|
|
3992
|
-
readonly moleculeproperties_props: (a: number) => [number, number, number];
|
|
3993
|
-
readonly moleculeproperties_sdfDataFields: (a: number) => [number, number, number];
|
|
3994
|
-
readonly moleculeproperties_sdfPropertyLists: (a: number) => any;
|
|
3995
|
-
readonly molwriteerror_capability: (a: number) => any;
|
|
3996
|
-
readonly molwriteerror_cause: (a: number) => any;
|
|
3997
|
-
readonly molwriteerror_dimension: (a: number) => any;
|
|
3998
|
-
readonly molwriteerror_domain: (a: number) => [number, number];
|
|
3999
|
-
readonly molwriteerror_id: (a: number) => any;
|
|
4000
|
-
readonly molwriteerror_kind: (a: number) => [number, number];
|
|
4001
|
-
readonly molwriteerror_message: (a: number) => [number, number];
|
|
4002
|
-
readonly molwriteerror_subset: (a: number) => any;
|
|
4003
|
-
readonly molwriteerror_threeD: (a: number) => any;
|
|
4004
|
-
readonly molwriteerror_twoD: (a: number) => any;
|
|
4005
|
-
readonly molwriteerror_valueDetail: (a: number) => any;
|
|
4006
|
-
readonly operationInvariant: (a: number, b: number) => any;
|
|
4007
|
-
readonly operationInvariantMatrix: () => any;
|
|
4008
|
-
readonly operationParity: (a: number, b: number) => any;
|
|
4009
|
-
readonly operationSpec: (a: number, b: number) => any;
|
|
4010
|
-
readonly operationSpecs: () => any;
|
|
4011
|
-
readonly operationerror_cause: (a: number) => [number, number, number];
|
|
4012
|
-
readonly operationerror_domain: (a: number) => [number, number];
|
|
4013
|
-
readonly operationerror_kind: (a: number) => [number, number];
|
|
4014
|
-
readonly operationerror_message: (a: number) => [number, number];
|
|
4015
|
-
readonly operationinvariantentry_operation: (a: number) => number;
|
|
4016
|
-
readonly operationinvariantentry_profile: (a: number) => [number, number];
|
|
4017
|
-
readonly parityMatrix: () => any;
|
|
4018
|
-
readonly paritymatrixentry_feature: (a: number) => number;
|
|
4019
|
-
readonly paritymatrixentry_operation: (a: number) => number;
|
|
4020
|
-
readonly paritymatrixentry_profile: (a: number) => [number, number];
|
|
4021
|
-
readonly paritymatrixentry_rdkitVersion: (a: number) => any;
|
|
4022
|
-
readonly potentialstereocenter_index: (a: number) => number;
|
|
4023
|
-
readonly potentialstereocenter_kind: (a: number) => [number, number];
|
|
4024
|
-
readonly potentialstereoerror_cause: (a: number) => [number, number, number];
|
|
4025
|
-
readonly potentialstereoerror_domain: (a: number) => [number, number];
|
|
4026
|
-
readonly potentialstereoerror_kind: (a: number) => [number, number];
|
|
4027
|
-
readonly potentialstereoerror_message: (a: number) => [number, number];
|
|
4028
|
-
readonly potentialstereoinfo_centeredOn: (a: number) => number;
|
|
4029
|
-
readonly potentialstereoinfo_controllingAtoms: (a: number) => any;
|
|
4030
|
-
readonly potentialstereoinfo_descriptor: (a: number) => number;
|
|
4031
|
-
readonly potentialstereoinfo_permutation: (a: number) => number;
|
|
4032
|
-
readonly potentialstereoinfo_specified: (a: number) => number;
|
|
4033
|
-
readonly potentialstereoinfo_stereoType: (a: number) => number;
|
|
4034
|
-
readonly potentialstereoparams_allowNontetrahedral: (a: number) => number;
|
|
4035
|
-
readonly potentialstereoparams_clean: (a: number) => number;
|
|
4036
|
-
readonly potentialstereoparams_flagPossible: (a: number) => number;
|
|
4037
|
-
readonly potentialstereoparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
4038
|
-
readonly potentialstereoparams_set_allowNontetrahedral: (a: number, b: any) => [number, number];
|
|
4039
|
-
readonly potentialstereoparams_set_clean: (a: number, b: any) => [number, number];
|
|
4040
|
-
readonly potentialstereoparams_set_flagPossible: (a: number, b: any) => [number, number];
|
|
4041
|
-
readonly potentialstereoresult_atomRanks: (a: number) => any;
|
|
4042
|
-
readonly potentialstereoresult_cleanedMolecule: (a: number) => any;
|
|
4043
|
-
readonly potentialstereoresult_ringRelations: (a: number) => any;
|
|
4044
|
-
readonly potentialstereoresult_stereo: (a: number) => any;
|
|
4045
|
-
readonly propertyValueToText: (a: any) => [number, number, number, number];
|
|
4046
|
-
readonly propertystringerror_cause: (a: number) => any;
|
|
4047
|
-
readonly propertystringerror_domain: (a: number) => [number, number];
|
|
4048
|
-
readonly propertystringerror_kind: (a: number) => number;
|
|
4049
|
-
readonly propertystringerror_message: (a: number) => [number, number];
|
|
4050
|
-
readonly propertyvalue_asBool: (a: number) => [number, number, number];
|
|
4051
|
-
readonly propertyvalue_asDouble: (a: number) => [number, number, number];
|
|
4052
|
-
readonly propertyvalue_asInt: (a: number) => [number, number, number];
|
|
4053
|
-
readonly propertyvalue_asIntVector: (a: number) => [number, number, number];
|
|
4054
|
-
readonly propertyvalue_asString: (a: number) => [number, number, number, number];
|
|
4055
|
-
readonly propertyvalue_asStringVector: (a: number) => [number, number, number];
|
|
4056
|
-
readonly propertyvalue_asUint: (a: number) => [number, number, number];
|
|
4057
|
-
readonly propertyvalue_kind: (a: number) => number;
|
|
4058
|
-
readonly propertyvalueerror_actual: (a: number) => number;
|
|
4059
|
-
readonly propertyvalueerror_cause: (a: number) => any;
|
|
4060
|
-
readonly propertyvalueerror_domain: (a: number) => [number, number];
|
|
4061
|
-
readonly propertyvalueerror_expected: (a: number) => number;
|
|
4062
|
-
readonly propertyvalueerror_kind: (a: number) => [number, number];
|
|
4063
|
-
readonly propertyvalueerror_message: (a: number) => [number, number];
|
|
4064
|
-
readonly querygraph_name: (a: number) => [number, number, number];
|
|
4065
|
-
readonly querygraph_numAtoms: (a: number) => number;
|
|
4066
|
-
readonly querygraph_numBonds: (a: number) => number;
|
|
4067
|
-
readonly randomsmileswriteparams_allBondsExplicit: (a: number) => number;
|
|
4068
|
-
readonly randomsmileswriteparams_allHydrogensExplicit: (a: number) => number;
|
|
4069
|
-
readonly randomsmileswriteparams_isomericSmiles: (a: number) => number;
|
|
4070
|
-
readonly randomsmileswriteparams_kekule: (a: number) => number;
|
|
4071
|
-
readonly randomsmileswriteparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
4072
|
-
readonly randomsmileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
|
|
4073
|
-
readonly randomsmileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
|
|
4074
|
-
readonly randomsmileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
|
|
4075
|
-
readonly randomsmileswriteparams_set_kekule: (a: number, b: any) => [number, number];
|
|
4076
|
-
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];
|
|
4077
|
-
readonly removehsparams_removeAndTrackIsotopes: (a: number) => number;
|
|
4078
|
-
readonly removehsparams_removeDefiningBondStereo: (a: number) => number;
|
|
4079
|
-
readonly removehsparams_removeDegreeZero: (a: number) => number;
|
|
4080
|
-
readonly removehsparams_removeDummyNeighbors: (a: number) => number;
|
|
4081
|
-
readonly removehsparams_removeHigherDegrees: (a: number) => number;
|
|
4082
|
-
readonly removehsparams_removeHydrides: (a: number) => number;
|
|
4083
|
-
readonly removehsparams_removeInSgroups: (a: number) => number;
|
|
4084
|
-
readonly removehsparams_removeIsotopes: (a: number) => number;
|
|
4085
|
-
readonly removehsparams_removeMapped: (a: number) => number;
|
|
4086
|
-
readonly removehsparams_removeNonimplicit: (a: number) => number;
|
|
4087
|
-
readonly removehsparams_removeNontetrahedralNeighbors: (a: number) => number;
|
|
4088
|
-
readonly removehsparams_removeOnlyHNeighbors: (a: number) => number;
|
|
4089
|
-
readonly removehsparams_removeWithQuery: (a: number) => number;
|
|
4090
|
-
readonly removehsparams_removeWithWedgedBond: (a: number) => number;
|
|
4091
|
-
readonly removehsparams_sanitize: (a: number) => number;
|
|
4092
|
-
readonly removehsparams_set_removeAndTrackIsotopes: (a: number, b: any) => [number, number];
|
|
4093
|
-
readonly removehsparams_set_removeDefiningBondStereo: (a: number, b: any) => [number, number];
|
|
4094
|
-
readonly removehsparams_set_removeDegreeZero: (a: number, b: any) => [number, number];
|
|
4095
|
-
readonly removehsparams_set_removeDummyNeighbors: (a: number, b: any) => [number, number];
|
|
4096
|
-
readonly removehsparams_set_removeHigherDegrees: (a: number, b: any) => [number, number];
|
|
4097
|
-
readonly removehsparams_set_removeHydrides: (a: number, b: any) => [number, number];
|
|
4098
|
-
readonly removehsparams_set_removeInSgroups: (a: number, b: any) => [number, number];
|
|
4099
|
-
readonly removehsparams_set_removeIsotopes: (a: number, b: any) => [number, number];
|
|
4100
|
-
readonly removehsparams_set_removeMapped: (a: number, b: any) => [number, number];
|
|
4101
|
-
readonly removehsparams_set_removeNonimplicit: (a: number, b: any) => [number, number];
|
|
4102
|
-
readonly removehsparams_set_removeNontetrahedralNeighbors: (a: number, b: any) => [number, number];
|
|
4103
|
-
readonly removehsparams_set_removeOnlyHNeighbors: (a: number, b: any) => [number, number];
|
|
4104
|
-
readonly removehsparams_set_removeWithQuery: (a: number, b: any) => [number, number];
|
|
4105
|
-
readonly removehsparams_set_removeWithWedgedBond: (a: number, b: any) => [number, number];
|
|
4106
|
-
readonly removehsparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
4107
|
-
readonly removehsparams_set_showWarnings: (a: number, b: any) => [number, number];
|
|
4108
|
-
readonly removehsparams_set_updateExplicitCount: (a: number, b: any) => [number, number];
|
|
4109
|
-
readonly removehsparams_showWarnings: (a: number) => number;
|
|
4110
|
-
readonly removehsparams_updateExplicitCount: (a: number) => number;
|
|
4111
|
-
readonly replace3dcoordinatesparams_conformerId: (a: number) => number;
|
|
4112
|
-
readonly replace3dcoordinatesparams_new: (a: any) => [number, number, number];
|
|
4113
|
-
readonly replace3dcoordinatesparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4114
|
-
readonly ringsearchparams_includeDativeBonds: (a: number) => number;
|
|
4115
|
-
readonly ringsearchparams_includeHydrogenBonds: (a: number) => number;
|
|
4116
|
-
readonly ringsearchparams_new: (a: any, b: any) => [number, number, number];
|
|
4117
|
-
readonly ringsearchparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
|
|
4118
|
-
readonly ringsearchparams_set_includeHydrogenBonds: (a: number, b: any) => [number, number];
|
|
4119
|
-
readonly ringstereorelation_atom: (a: number) => number;
|
|
4120
|
-
readonly ringstereorelation_other: (a: number) => number;
|
|
4121
|
-
readonly ringstereorelation_sameOrientation: (a: number) => number;
|
|
4122
|
-
readonly sanitizeerror_bits: (a: number) => any;
|
|
4123
|
-
readonly sanitizeerror_cause: (a: number) => [number, number, number];
|
|
4124
|
-
readonly sanitizeerror_domain: (a: number) => [number, number];
|
|
4125
|
-
readonly sanitizeerror_kind: (a: number) => [number, number];
|
|
4126
|
-
readonly sanitizeerror_message: (a: number) => [number, number];
|
|
4127
|
-
readonly sanitizeerror_stage: (a: number) => any;
|
|
4128
|
-
readonly sanitizeerror_unknownBits: (a: number) => any;
|
|
4129
|
-
readonly sanitizeoperations_ADJUST_HS: () => number;
|
|
4130
|
-
readonly sanitizeoperations_ALL: () => number;
|
|
4131
|
-
readonly sanitizeoperations_CLEANUP: () => number;
|
|
4132
|
-
readonly sanitizeoperations_CLEANUP_ATROPISOMERS: () => number;
|
|
4133
|
-
readonly sanitizeoperations_CLEANUP_CHIRALITY: () => number;
|
|
4134
|
-
readonly sanitizeoperations_CLEANUP_ORGANOMETALLICS: () => number;
|
|
4135
|
-
readonly sanitizeoperations_FIND_RADICALS: () => number;
|
|
4136
|
-
readonly sanitizeoperations_KEKULIZE: () => number;
|
|
4137
|
-
readonly sanitizeoperations_NONE: () => number;
|
|
4138
|
-
readonly sanitizeoperations_PROPERTIES: () => number;
|
|
4139
|
-
readonly sanitizeoperations_SET_AROMATICITY: () => number;
|
|
4140
|
-
readonly sanitizeoperations_SET_CONJUGATION: () => number;
|
|
4141
|
-
readonly sanitizeoperations_SET_HYBRIDIZATION: () => number;
|
|
4142
|
-
readonly sanitizeoperations_SYMM_RINGS: () => number;
|
|
4143
|
-
readonly sanitizeoperations_and: (a: number, b: number) => number;
|
|
4144
|
-
readonly sanitizeoperations_bits: (a: number) => number;
|
|
4145
|
-
readonly sanitizeoperations_contains: (a: number, b: number) => number;
|
|
4146
|
-
readonly sanitizeoperations_fromBits: (a: any) => [number, number, number];
|
|
4147
|
-
readonly sanitizeoperations_isEmpty: (a: number) => number;
|
|
4148
|
-
readonly sanitizeoperations_or: (a: number, b: number) => number;
|
|
4149
|
-
readonly sanitizeparams_new: (a: any) => [number, number, number];
|
|
4150
|
-
readonly sanitizeparams_operations: (a: number) => number;
|
|
4151
|
-
readonly sanitizeparams_set_operations: (a: number, b: any) => [number, number];
|
|
4152
|
-
readonly sdfbatchiterator_next: (a: number) => [number, number, number];
|
|
4153
|
-
readonly sdfbatchiterator_nextBatch: (a: number) => [number, number, number];
|
|
4154
|
-
readonly sdfdataset_batches: (a: number, b: any, c: any, d: any, e: any) => [number, number, number];
|
|
4155
|
-
readonly sdfdataset_isEmpty: (a: number) => number;
|
|
4156
|
-
readonly sdfdataset_iter: (a: number) => any;
|
|
4157
|
-
readonly sdfdataset_len: (a: number) => number;
|
|
4158
|
-
readonly sdfdataset_metadata: (a: number, b: any) => [number, number, number];
|
|
4159
|
-
readonly sdfdataset_open: (a: number, b: number, c: any) => [number, number, number];
|
|
4160
|
-
readonly sdfdataset_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
4161
|
-
readonly sdfdataset_path: (a: number) => [number, number];
|
|
4162
|
-
readonly sdfdataset_record: (a: number, b: any, c: any) => [number, number, number];
|
|
4163
|
-
readonly sdfdataset_recordText: (a: number, b: any) => [number, number, number, number];
|
|
4164
|
-
readonly sdfdataset_recordWithParams: (a: number, b: any, c: any) => [number, number, number];
|
|
4165
|
-
readonly sdfdatasetiterator_next: (a: number) => [number, number, number];
|
|
4166
|
-
readonly sdferror_actual: (a: number) => any;
|
|
4167
|
-
readonly sdferror_cause: (a: number) => any;
|
|
4168
|
-
readonly sdferror_domain: (a: number) => [number, number];
|
|
4169
|
-
readonly sdferror_expected: (a: number) => any;
|
|
4170
|
-
readonly sdferror_kind: (a: number) => [number, number];
|
|
4171
|
-
readonly sdferror_message: (a: number) => [number, number];
|
|
4172
|
-
readonly sdfgraph_kind: (a: number) => [number, number];
|
|
4173
|
-
readonly sdfgraph_molecule: (a: number) => any;
|
|
4174
|
-
readonly sdfgraph_queryGraph: (a: number) => any;
|
|
4175
|
-
readonly sdfpropertylist_name: (a: number) => [number, number, number, number];
|
|
4176
|
-
readonly sdfpropertylist_target: (a: number) => number;
|
|
4177
|
-
readonly sdfpropertylist_values: (a: number) => any;
|
|
4178
|
-
readonly sdfreader_batches: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
4179
|
-
readonly sdfreader_open: (a: number, b: number, c: any) => [number, number, number];
|
|
4180
|
-
readonly sdfreader_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
4181
|
-
readonly sdfreader_params: (a: number) => number;
|
|
4182
|
-
readonly sdfreader_path: (a: number) => [number, number];
|
|
4183
|
-
readonly sdfreaderbatchiterator_next: (a: number) => [number, number, number];
|
|
4184
|
-
readonly sdfreaderbatchiterator_nextBatch: (a: number) => [number, number, number];
|
|
4185
|
-
readonly sdfreaderror_cause: (a: number) => any;
|
|
4186
|
-
readonly sdfreaderror_context: (a: number) => any;
|
|
4187
|
-
readonly sdfreaderror_domain: (a: number) => [number, number];
|
|
4188
|
-
readonly sdfreaderror_kind: (a: number) => [number, number];
|
|
4189
|
-
readonly sdfreaderror_message: (a: number) => [number, number];
|
|
4190
|
-
readonly sdfreadparams_coordinateMode: (a: number) => number;
|
|
4191
|
-
readonly sdfreadparams_expandAttachmentPoints: (a: number) => number;
|
|
4192
|
-
readonly sdfreadparams_new: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
|
|
4193
|
-
readonly sdfreadparams_processPropertyLists: (a: number) => number;
|
|
4194
|
-
readonly sdfreadparams_removeHs: (a: number) => number;
|
|
4195
|
-
readonly sdfreadparams_sanitize: (a: number) => number;
|
|
4196
|
-
readonly sdfreadparams_set_coordinateMode: (a: number, b: any) => [number, number];
|
|
4197
|
-
readonly sdfreadparams_set_expandAttachmentPoints: (a: number, b: any) => [number, number];
|
|
4198
|
-
readonly sdfreadparams_set_processPropertyLists: (a: number, b: any) => [number, number];
|
|
4199
|
-
readonly sdfreadparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
4200
|
-
readonly sdfreadparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
4201
|
-
readonly sdfreadparams_set_strictParsing: (a: number, b: any) => [number, number];
|
|
4202
|
-
readonly sdfreadparams_strictParsing: (a: number) => number;
|
|
4203
|
-
readonly sdfrecord_dataField: (a: number, b: number, c: number) => [number, number, number];
|
|
4204
|
-
readonly sdfrecord_dataFields: (a: number) => [number, number, number];
|
|
4205
|
-
readonly sdfrecord_fromQueryGraph: (a: any, b: any) => [number, number, number];
|
|
4206
|
-
readonly sdfrecord_fromSdf: (a: number, b: number, c: any) => [number, number, number];
|
|
4207
|
-
readonly sdfrecord_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
4208
|
-
readonly sdfrecord_graph: (a: number) => number;
|
|
4209
|
-
readonly sdfrecord_index: (a: number) => number;
|
|
4210
|
-
readonly sdfrecord_molecule: (a: number) => [number, number, number];
|
|
4211
|
-
readonly sdfrecord_properties: (a: number) => number;
|
|
4212
|
-
readonly sdfrecord_queryGraph: (a: number) => [number, number, number];
|
|
4213
|
-
readonly sdfrecord_sourceCoordinateDim: (a: number) => any;
|
|
4214
|
-
readonly sdfrecord_substanceGroups: (a: number) => any;
|
|
4215
|
-
readonly sdfrecord_title: (a: number) => [number, number, number];
|
|
4216
|
-
readonly sdfrecord_toMol: (a: number, b: any) => [number, number, number, number];
|
|
4217
|
-
readonly sdfrecord_toMolWithParams: (a: number, b: any) => [number, number, number, number];
|
|
4218
|
-
readonly sdfrecord_toSdf: (a: number, b: any) => [number, number, number, number];
|
|
4219
|
-
readonly sdfrecord_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
|
|
4220
|
-
readonly sdfrecordmetadata_byteLen: (a: number) => bigint;
|
|
4221
|
-
readonly sdfrecordmetadata_byteOffset: (a: number) => bigint;
|
|
4222
|
-
readonly sdfrecordmetadata_byteRange: (a: number) => any;
|
|
4223
|
-
readonly sdfrecordmetadata_index: (a: number) => number;
|
|
4224
|
-
readonly sdfrecordmetadata_lineRange: (a: number) => any;
|
|
4225
|
-
readonly sdfrecordmetadata_title: (a: number) => any;
|
|
4226
|
-
readonly sdfrecordstream_batches: (a: number, b: any, c: any, d: any) => [number, number, number];
|
|
4227
|
-
readonly sdfrecordstream_bytesConsumed: (a: number) => bigint;
|
|
4228
|
-
readonly sdfrecordstream_isEnd: (a: number) => number;
|
|
4229
|
-
readonly sdfrecordstream_linesConsumed: (a: number) => number;
|
|
4230
|
-
readonly sdfrecordstream_nextRecord: (a: number) => [number, number, number];
|
|
4231
|
-
readonly sdfrecordstream_open: (a: number, b: number, c: any) => [number, number, number];
|
|
4232
|
-
readonly sdfrecordstream_openWithParams: (a: number, b: number, c: any) => [number, number, number];
|
|
4233
|
-
readonly sdfrecordstream_recordsConsumed: (a: number) => number;
|
|
4234
|
-
readonly sgroupbracket_new: (a: any) => [number, number, number];
|
|
4235
|
-
readonly sgroupbracket_points: (a: number) => any;
|
|
4236
|
-
readonly sgroupcstate_bond: (a: number) => number;
|
|
4237
|
-
readonly sgroupcstate_new: (a: any, b: any) => [number, number, number];
|
|
4238
|
-
readonly sgroupcstate_vector: (a: number) => any;
|
|
4239
|
-
readonly sgroupdisplay_brackets: (a: number) => any;
|
|
4240
|
-
readonly smileserror_cause: (a: number) => any;
|
|
4241
|
-
readonly smileserror_domain: (a: number) => [number, number];
|
|
4242
|
-
readonly smileserror_kind: (a: number) => [number, number];
|
|
4243
|
-
readonly smileserror_message: (a: number) => [number, number];
|
|
4244
|
-
readonly smilesparseparams_allowCxsmiles: (a: number) => number;
|
|
4245
|
-
readonly smilesparseparams_debugParse: (a: number) => number;
|
|
4246
|
-
readonly smilesparseparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
|
|
4247
|
-
readonly smilesparseparams_parseName: (a: number) => number;
|
|
4248
|
-
readonly smilesparseparams_removeHs: (a: number) => number;
|
|
4249
|
-
readonly smilesparseparams_replacements: (a: number) => any;
|
|
4250
|
-
readonly smilesparseparams_sanitize: (a: number) => number;
|
|
4251
|
-
readonly smilesparseparams_set_allowCxsmiles: (a: number, b: any) => [number, number];
|
|
4252
|
-
readonly smilesparseparams_set_debugParse: (a: number, b: any) => [number, number];
|
|
4253
|
-
readonly smilesparseparams_set_parseName: (a: number, b: any) => [number, number];
|
|
4254
|
-
readonly smilesparseparams_set_removeHs: (a: number, b: any) => [number, number];
|
|
4255
|
-
readonly smilesparseparams_set_replacements: (a: number, b: any) => [number, number];
|
|
4256
|
-
readonly smilesparseparams_set_sanitize: (a: number, b: any) => [number, number];
|
|
4257
|
-
readonly smilesparseparams_set_skipCleanup: (a: number, b: any) => [number, number];
|
|
4258
|
-
readonly smilesparseparams_set_strictCxsmiles: (a: number, b: any) => [number, number];
|
|
4259
|
-
readonly smilesparseparams_skipCleanup: (a: number) => number;
|
|
4260
|
-
readonly smilesparseparams_strictCxsmiles: (a: number) => number;
|
|
4261
|
-
readonly smilesstereoerror_actual: (a: number) => any;
|
|
4262
|
-
readonly smilesstereoerror_cause: (a: number) => [number, number, number];
|
|
4263
|
-
readonly smilesstereoerror_dimension: (a: number) => any;
|
|
4264
|
-
readonly smilesstereoerror_domain: (a: number) => [number, number];
|
|
4265
|
-
readonly smilesstereoerror_expected: (a: number) => any;
|
|
4266
|
-
readonly smilesstereoerror_field: (a: number) => any;
|
|
4267
|
-
readonly smilesstereoerror_id: (a: number) => any;
|
|
4268
|
-
readonly smilesstereoerror_kind: (a: number) => [number, number];
|
|
4269
|
-
readonly smilesstereoerror_message: (a: number) => [number, number];
|
|
4270
|
-
readonly smileswriteerror_cause: (a: number) => any;
|
|
4271
|
-
readonly smileswriteerror_domain: (a: number) => [number, number];
|
|
4272
|
-
readonly smileswriteerror_kind: (a: number) => [number, number];
|
|
4273
|
-
readonly smileswriteerror_message: (a: number) => [number, number];
|
|
4274
|
-
readonly smileswriteparams_allBondsExplicit: (a: number) => number;
|
|
4275
|
-
readonly smileswriteparams_allHydrogensExplicit: (a: number) => number;
|
|
4276
|
-
readonly smileswriteparams_canonical: (a: number) => number;
|
|
4277
|
-
readonly smileswriteparams_cleanStereo: (a: number) => number;
|
|
4278
|
-
readonly smileswriteparams_ignoreAtomMapNumbers: (a: number) => number;
|
|
4279
|
-
readonly smileswriteparams_includeDativeBonds: (a: number) => number;
|
|
4280
|
-
readonly smileswriteparams_isomericSmiles: (a: number) => number;
|
|
4281
|
-
readonly smileswriteparams_kekule: (a: number) => number;
|
|
4282
|
-
readonly smileswriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any) => [number, number, number];
|
|
4283
|
-
readonly smileswriteparams_rootedAtAtom: (a: number) => any;
|
|
4284
|
-
readonly smileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
|
|
4285
|
-
readonly smileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
|
|
4286
|
-
readonly smileswriteparams_set_canonical: (a: number, b: any) => [number, number];
|
|
4287
|
-
readonly smileswriteparams_set_cleanStereo: (a: number, b: any) => [number, number];
|
|
4288
|
-
readonly smileswriteparams_set_ignoreAtomMapNumbers: (a: number, b: any) => [number, number];
|
|
4289
|
-
readonly smileswriteparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
|
|
4290
|
-
readonly smileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
|
|
4291
|
-
readonly smileswriteparams_set_kekule: (a: number, b: any) => [number, number];
|
|
4292
|
-
readonly smileswriteparams_set_rootedAtAtom: (a: number, b: any) => [number, number];
|
|
4293
|
-
readonly stereoerror_cause: (a: number) => [number, number, number];
|
|
4294
|
-
readonly stereoerror_domain: (a: number) => [number, number];
|
|
4295
|
-
readonly stereoerror_kind: (a: number) => [number, number];
|
|
4296
|
-
readonly stereoerror_message: (a: number) => [number, number];
|
|
4297
|
-
readonly stereogroup_atoms: (a: number) => any;
|
|
4298
|
-
readonly stereogroup_bonds: (a: number) => any;
|
|
4299
|
-
readonly stereogroup_kind: (a: number) => number;
|
|
4300
|
-
readonly stereogroup_new: (a: any, b: any, c: any) => [number, number, number];
|
|
4301
|
-
readonly stereoreaderror_cause: (a: number) => any;
|
|
4302
|
-
readonly stereoreaderror_domain: (a: number) => [number, number];
|
|
4303
|
-
readonly stereoreaderror_kind: (a: number) => [number, number];
|
|
4304
|
-
readonly stereoreaderror_message: (a: number) => [number, number];
|
|
4305
|
-
readonly structuretagparams_conformerId: (a: number) => number;
|
|
4306
|
-
readonly structuretagparams_new: (a: any, b: any) => [number, number, number];
|
|
4307
|
-
readonly structuretagparams_replaceExistingTags: (a: number) => number;
|
|
4308
|
-
readonly structuretagparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4309
|
-
readonly structuretagparams_set_replaceExistingTags: (a: number, b: any) => [number, number];
|
|
4310
|
-
readonly substancegroup_crossingBondCorrespondence: (a: number) => any;
|
|
4311
|
-
readonly substancegroup_cstates: (a: number) => any;
|
|
4312
|
-
readonly substancegroup_display: (a: number) => any;
|
|
4313
|
-
readonly substancegroup_headCrossingBonds: (a: number) => any;
|
|
4314
|
-
readonly substancegroup_id: (a: number) => number;
|
|
4315
|
-
readonly substancegroup_kind: (a: number) => number;
|
|
4316
|
-
readonly substancegroup_new: (a: any, b: any) => [number, number, number];
|
|
4317
|
-
readonly substancegroupid_index: (a: number) => number;
|
|
4318
|
-
readonly substancegroupid_new: (a: any) => [number, number, number];
|
|
4319
|
-
readonly substancegroupkind_AnyPolymer: () => number;
|
|
4320
|
-
readonly substancegroupkind_Copolymer: () => number;
|
|
4321
|
-
readonly substancegroupkind_Crosslink: () => number;
|
|
4322
|
-
readonly substancegroupkind_Data: () => number;
|
|
4323
|
-
readonly substancegroupkind_Formulation: () => number;
|
|
4324
|
-
readonly substancegroupkind_Generic: (a: number, b: number) => number;
|
|
4325
|
-
readonly substancegroupkind_Graft: () => number;
|
|
4326
|
-
readonly substancegroupkind_Mer: () => number;
|
|
4327
|
-
readonly substancegroupkind_Mixture: () => number;
|
|
4328
|
-
readonly substancegroupkind_MixtureComponent: () => number;
|
|
4329
|
-
readonly substancegroupkind_Modification: () => number;
|
|
4330
|
-
readonly substancegroupkind_Monomer: () => number;
|
|
4331
|
-
readonly substancegroupkind_MultipleGroup: () => number;
|
|
4332
|
-
readonly substancegroupkind_StructuralRepeatUnit: () => number;
|
|
4333
|
-
readonly substancegroupkind_Superatom: () => number;
|
|
4334
|
-
readonly substancegroupkind_equals: (a: number, b: number) => number;
|
|
4335
|
-
readonly substancegroupkind_genericValue: (a: number) => [number, number, number];
|
|
4336
|
-
readonly supportMatrix: () => any;
|
|
4337
|
-
readonly supportmatrixentry_feature: (a: number) => number;
|
|
4338
|
-
readonly supportmatrixentry_operation: (a: number) => any;
|
|
4339
|
-
readonly templateattachment_label: (a: number) => [number, number];
|
|
4340
|
-
readonly templateattachment_new: (a: any, b: number, c: number) => [number, number, number];
|
|
4341
|
-
readonly templateattachment_target: (a: number) => number;
|
|
4342
|
-
readonly templateattachmentorder_entries: (a: number) => [number, number];
|
|
4343
|
-
readonly templateattachmentorder_new: (a: any) => [number, number, number];
|
|
4344
|
-
readonly templateattachmentordererror_atomCount: (a: number) => any;
|
|
4345
|
-
readonly templateattachmentordererror_duplicatePosition: (a: number) => any;
|
|
4346
|
-
readonly templateattachmentordererror_firstPosition: (a: number) => any;
|
|
4347
|
-
readonly templateattachmentordererror_kind: (a: number) => [number, number];
|
|
4348
|
-
readonly templateattachmentordererror_label: (a: number) => any;
|
|
4349
|
-
readonly templateattachmentordererror_mappingLen: (a: number) => any;
|
|
4350
|
-
readonly templateattachmentordererror_message: (a: number) => [number, number];
|
|
4351
|
-
readonly templateattachmentordererror_position: (a: number) => any;
|
|
4352
|
-
readonly templateattachmentordererror_target: (a: number) => any;
|
|
4353
|
-
readonly tetrahedralstereo_center: (a: number) => number;
|
|
4354
|
-
readonly tetrahedralstereo_ligands: (a: number) => any;
|
|
4355
|
-
readonly topologyblock_atoms: (a: number) => any;
|
|
4356
|
-
readonly topologyblock_bonds: (a: number) => any;
|
|
4357
|
-
readonly topologyblock_stereoGroups: (a: number) => any;
|
|
4358
|
-
readonly topologyblock_substanceGroups: (a: number) => any;
|
|
4359
|
-
readonly transformerror_cause: (a: number) => [number, number, number];
|
|
4360
|
-
readonly transformerror_domain: (a: number) => [number, number];
|
|
4361
|
-
readonly transformerror_kind: (a: number) => [number, number];
|
|
4362
|
-
readonly transformerror_message: (a: number) => [number, number];
|
|
4363
|
-
readonly uffconformeroptimizationparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
4364
|
-
readonly uffconformeroptimizationparams_maxIterations: (a: number) => number;
|
|
4365
|
-
readonly uffconformeroptimizationparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
4366
|
-
readonly uffconformeroptimizationparams_numThreads: (a: number) => number;
|
|
4367
|
-
readonly uffconformeroptimizationparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
4368
|
-
readonly uffconformeroptimizationparams_set_maxIterations: (a: number, b: any) => [number, number];
|
|
4369
|
-
readonly uffconformeroptimizationparams_set_numThreads: (a: number, b: any) => [number, number];
|
|
4370
|
-
readonly uffconformeroptimizationparams_set_vdwThreshold: (a: number, b: any) => [number, number];
|
|
4371
|
-
readonly uffconformeroptimizationparams_vdwThreshold: (a: number) => number;
|
|
4372
|
-
readonly uffconformeroptimizationresult_conformerResults: (a: number) => any;
|
|
4373
|
-
readonly uffconformeroptimizationresult_molecule: (a: number) => number;
|
|
4374
|
-
readonly uffconformerresult_conformerId: (a: number) => number;
|
|
4375
|
-
readonly uffconformerresult_energy: (a: number) => number;
|
|
4376
|
-
readonly uffconformerresult_needsMore: (a: number) => number;
|
|
4377
|
-
readonly uffconformerresult_statusCode: (a: number) => number;
|
|
4378
|
-
readonly uffenergygradient_energy: (a: number) => number;
|
|
4379
|
-
readonly uffenergygradient_gradient: (a: number) => any;
|
|
4380
|
-
readonly uffevaluationparams_conformerId: (a: number) => any;
|
|
4381
|
-
readonly uffevaluationparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
4382
|
-
readonly uffevaluationparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
4383
|
-
readonly uffevaluationparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4384
|
-
readonly uffevaluationparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
4385
|
-
readonly uffevaluationparams_set_vdwThreshold: (a: number, b: any) => [number, number];
|
|
4386
|
-
readonly uffevaluationparams_vdwThreshold: (a: number) => number;
|
|
4387
|
-
readonly uffforcefielderror_cause: (a: number) => any;
|
|
4388
|
-
readonly uffforcefielderror_kind: (a: number) => number;
|
|
4389
|
-
readonly uffforcefielderror_message: (a: number) => [number, number];
|
|
4390
|
-
readonly uffforcefielderror_requested: (a: number) => any;
|
|
4391
|
-
readonly uffforcefieldparams_conformerId: (a: number) => any;
|
|
4392
|
-
readonly uffforcefieldparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
4393
|
-
readonly uffforcefieldparams_new: (a: any, b: any, c: any) => [number, number, number];
|
|
4394
|
-
readonly uffforcefieldparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4395
|
-
readonly uffforcefieldparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
4396
|
-
readonly uffforcefieldparams_set_vdwThreshold: (a: number, b: any) => [number, number];
|
|
4397
|
-
readonly uffforcefieldparams_vdwThreshold: (a: number) => number;
|
|
4398
|
-
readonly uffoptimizationerror_cause: (a: number) => any;
|
|
4399
|
-
readonly uffoptimizationerror_kind: (a: number) => number;
|
|
4400
|
-
readonly uffoptimizationerror_message: (a: number) => [number, number];
|
|
4401
|
-
readonly uffoptimizationerrorkind_equals: (a: number, b: number) => number;
|
|
4402
|
-
readonly uffoptimizationerrorkind_requested: (a: number) => any;
|
|
4403
|
-
readonly uffoptimizationerrorkind_variant: (a: number) => [number, number];
|
|
4404
|
-
readonly uffoptimizationparams_conformerId: (a: number) => any;
|
|
4405
|
-
readonly uffoptimizationparams_ignoreInterfragmentInteractions: (a: number) => number;
|
|
4406
|
-
readonly uffoptimizationparams_maxIterations: (a: number) => number;
|
|
4407
|
-
readonly uffoptimizationparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
|
|
4408
|
-
readonly uffoptimizationparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4409
|
-
readonly uffoptimizationparams_set_ignoreInterfragmentInteractions: (a: number, b: any) => [number, number];
|
|
4410
|
-
readonly uffoptimizationparams_set_maxIterations: (a: number, b: any) => [number, number];
|
|
4411
|
-
readonly uffoptimizationparams_set_vdwThreshold: (a: number, b: any) => [number, number];
|
|
4412
|
-
readonly uffoptimizationparams_vdwThreshold: (a: number) => number;
|
|
4413
|
-
readonly uffoptimizationresult_energy: (a: number) => number;
|
|
4414
|
-
readonly uffoptimizationresult_molecule: (a: number) => number;
|
|
4415
|
-
readonly uffoptimizationresult_needsMore: (a: number) => number;
|
|
4416
|
-
readonly uffoptimizationresult_statusCode: (a: number) => number;
|
|
4417
|
-
readonly uffparametererror_cause: (a: number) => any;
|
|
4418
|
-
readonly uffparametererror_kind: (a: number) => number;
|
|
4419
|
-
readonly uffparametererror_message: (a: number) => [number, number];
|
|
4420
|
-
readonly uffparameterqueryerror_cause: (a: number) => any;
|
|
4421
|
-
readonly uffparameterqueryerror_domain: (a: number) => [number, number];
|
|
4422
|
-
readonly uffparameterqueryerror_kind: (a: number) => [number, number];
|
|
4423
|
-
readonly uffparameterqueryerror_message: (a: number) => [number, number];
|
|
4424
|
-
readonly valenceerror_atom: (a: number) => [number, number, number];
|
|
4425
|
-
readonly valenceerror_atomCount: (a: number) => [number, number, number];
|
|
4426
|
-
readonly valenceerror_atomicNumber: (a: number) => [number, number, number];
|
|
4427
|
-
readonly valenceerror_begin: (a: number) => [number, number, number];
|
|
4428
|
-
readonly valenceerror_bond: (a: number) => [number, number, number];
|
|
4429
|
-
readonly valenceerror_bondCount: (a: number) => [number, number, number];
|
|
4430
|
-
readonly valenceerror_calculated: (a: number) => [number, number, number];
|
|
4431
|
-
readonly valenceerror_cause: (a: number) => any;
|
|
4432
|
-
readonly valenceerror_domain: (a: number) => [number, number];
|
|
4433
|
-
readonly valenceerror_end: (a: number) => [number, number, number];
|
|
4434
|
-
readonly valenceerror_explicit: (a: number) => [number, number, number];
|
|
4435
|
-
readonly valenceerror_explicitValence: (a: number) => [number, number, number];
|
|
4436
|
-
readonly valenceerror_field: (a: number) => [number, number, number];
|
|
4437
|
-
readonly valenceerror_formalCharge: (a: number) => [number, number, number];
|
|
4438
|
-
readonly valenceerror_implicit: (a: number) => [number, number, number];
|
|
4439
|
-
readonly valenceerror_kind: (a: number) => [number, number];
|
|
4440
|
-
readonly valenceerror_message: (a: number) => [number, number];
|
|
4441
|
-
readonly valenceerror_neighborAtom: (a: number) => [number, number, number];
|
|
4442
|
-
readonly valenceerror_neighborHydrogens: (a: number) => [number, number, number];
|
|
4443
|
-
readonly valenceerror_order: (a: number) => [number, number, number];
|
|
4444
|
-
readonly valenceerror_phase: (a: number) => [number, number, number];
|
|
4445
|
-
readonly valenceerror_physicalBonds: (a: number) => [number, number, number];
|
|
4446
|
-
readonly valenceerror_reason: (a: number) => [number, number, number];
|
|
4447
|
-
readonly valenceerror_value: (a: number) => [number, number, number];
|
|
4448
|
-
readonly valenceparams_model: (a: number) => number;
|
|
4449
|
-
readonly valenceparams_new: (a: any, b: any) => [number, number, number];
|
|
4450
|
-
readonly valenceparams_set_model: (a: number, b: any) => [number, number];
|
|
4451
|
-
readonly valenceparams_set_strict: (a: number, b: any) => [number, number];
|
|
4452
|
-
readonly valenceparams_strict: (a: number) => number;
|
|
4453
|
-
readonly version: () => [number, number];
|
|
4454
|
-
readonly xyzreaderror_cause: (a: number) => any;
|
|
4455
|
-
readonly xyzreaderror_domain: (a: number) => [number, number];
|
|
4456
|
-
readonly xyzreaderror_kind: (a: number) => [number, number];
|
|
4457
|
-
readonly xyzreaderror_line: (a: number) => any;
|
|
4458
|
-
readonly xyzreaderror_message: (a: number) => [number, number];
|
|
4459
|
-
readonly xyzreaderror_value: (a: number) => any;
|
|
4460
|
-
readonly xyzwriteerror_cause: (a: number) => any;
|
|
4461
|
-
readonly xyzwriteerror_domain: (a: number) => [number, number];
|
|
4462
|
-
readonly xyzwriteerror_id: (a: number) => any;
|
|
4463
|
-
readonly xyzwriteerror_kind: (a: number) => [number, number];
|
|
4464
|
-
readonly xyzwriteerror_message: (a: number) => [number, number];
|
|
4465
|
-
readonly xyzwriteparams_conformerId: (a: number) => any;
|
|
4466
|
-
readonly xyzwriteparams_new: (a: any, b: any) => [number, number, number];
|
|
4467
|
-
readonly xyzwriteparams_precision: (a: number) => number;
|
|
4468
|
-
readonly xyzwriteparams_set_conformerId: (a: number, b: any) => [number, number];
|
|
4469
|
-
readonly xyzwriteparams_set_precision: (a: number, b: any) => [number, number];
|
|
4470
|
-
readonly wasm_bindgen__convert__closures________invoke__h00bc8636ac0208e3: (a: number, b: number, c: number) => void;
|
|
4471
|
-
readonly wasm_bindgen__convert__closures________invoke__h06a6231480cbc453: (a: number, b: number, c: number) => void;
|
|
4472
|
-
readonly wasm_bindgen__convert__closures________invoke__h0d09de8d9ef222f5: (a: number, b: number, c: number) => void;
|
|
4473
|
-
readonly wasm_bindgen__convert__closures________invoke__h0d09de8d9ef222f5_1088: (a: number, b: number, c: number) => void;
|
|
4474
|
-
readonly wasm_bindgen__convert__closures________invoke__h0d09de8d9ef222f5_1315: (a: number, b: number, c: number) => void;
|
|
4475
|
-
readonly wasm_bindgen__convert__closures________invoke__h0d09de8d9ef222f5_458: (a: number, b: number, c: number) => void;
|
|
4476
|
-
readonly wasm_bindgen__convert__closures________invoke__h0d09de8d9ef222f5_624: (a: number, b: number, c: number) => void;
|
|
4477
|
-
readonly wasm_bindgen__convert__closures________invoke__h0d09de8d9ef222f5_783: (a: number, b: number, c: number) => void;
|
|
4478
|
-
readonly wasm_bindgen__convert__closures________invoke__h1916d605a3272b6e: (a: number, b: number, c: number) => void;
|
|
4479
|
-
readonly wasm_bindgen__convert__closures________invoke__h1916d605a3272b6e_1240: (a: number, b: number, c: number) => void;
|
|
4480
|
-
readonly wasm_bindgen__convert__closures________invoke__h20d3fe772fd7c7e0: (a: number, b: number, c: number) => void;
|
|
4481
|
-
readonly wasm_bindgen__convert__closures________invoke__h20d3fe772fd7c7e0_1085: (a: number, b: number, c: number) => void;
|
|
4482
|
-
readonly wasm_bindgen__convert__closures________invoke__h20d3fe772fd7c7e0_1086: (a: number, b: number, c: number) => void;
|
|
4483
|
-
readonly wasm_bindgen__convert__closures________invoke__h20d3fe772fd7c7e0_1345: (a: number, b: number, c: number) => void;
|
|
4484
|
-
readonly wasm_bindgen__convert__closures________invoke__h20d3fe772fd7c7e0_461: (a: number, b: number, c: number) => void;
|
|
4485
|
-
readonly wasm_bindgen__convert__closures________invoke__h20d3fe772fd7c7e0_623: (a: number, b: number, c: number) => void;
|
|
4486
|
-
readonly wasm_bindgen__convert__closures________invoke__h24c4307d01705f73: (a: number, b: number, c: number) => void;
|
|
4487
|
-
readonly wasm_bindgen__convert__closures________invoke__h24c4307d01705f73_460: (a: number, b: number, c: number) => void;
|
|
4488
|
-
readonly wasm_bindgen__convert__closures________invoke__h24c4307d01705f73_462: (a: number, b: number, c: number) => void;
|
|
4489
|
-
readonly wasm_bindgen__convert__closures________invoke__h24c4307d01705f73_859: (a: number, b: number, c: number) => void;
|
|
4490
|
-
readonly wasm_bindgen__convert__closures________invoke__h24c4307d01705f73_977: (a: number, b: number, c: number) => void;
|
|
4491
|
-
readonly wasm_bindgen__convert__closures________invoke__h27d410932cc5f216: (a: number, b: number, c: number) => void;
|
|
4492
|
-
readonly wasm_bindgen__convert__closures________invoke__h2d09c727e0be55d6: (a: number, b: number, c: number) => void;
|
|
4493
|
-
readonly wasm_bindgen__convert__closures________invoke__h2d09c727e0be55d6_1324: (a: number, b: number, c: number) => void;
|
|
4494
|
-
readonly wasm_bindgen__convert__closures________invoke__h2d09c727e0be55d6_1326: (a: number, b: number, c: number) => void;
|
|
4495
|
-
readonly wasm_bindgen__convert__closures________invoke__h2d09c727e0be55d6_1371: (a: number, b: number, c: number) => void;
|
|
4496
|
-
readonly wasm_bindgen__convert__closures________invoke__h2d09c727e0be55d6_1373: (a: number, b: number, c: number) => void;
|
|
4497
|
-
readonly wasm_bindgen__convert__closures________invoke__h2d09c727e0be55d6_277: (a: number, b: number, c: number) => void;
|
|
4498
|
-
readonly wasm_bindgen__convert__closures________invoke__h31176c9b7b13ac2b: (a: number, b: number, c: number) => void;
|
|
4499
|
-
readonly wasm_bindgen__convert__closures________invoke__h374f50cb5980be9d: (a: number, b: number, c: number) => void;
|
|
4500
|
-
readonly wasm_bindgen__convert__closures________invoke__h38703114a8116d97: (a: number, b: number, c: number) => void;
|
|
4501
|
-
readonly wasm_bindgen__convert__closures________invoke__h38ffeba58a9e1a86: (a: number, b: number, c: number) => void;
|
|
4502
|
-
readonly wasm_bindgen__convert__closures________invoke__h38ffeba58a9e1a86_1372: (a: number, b: number, c: number) => void;
|
|
4503
|
-
readonly wasm_bindgen__convert__closures________invoke__h38ffeba58a9e1a86_1374: (a: number, b: number, c: number) => void;
|
|
4504
|
-
readonly wasm_bindgen__convert__closures________invoke__h3c4bc6dd35b71ac0: (a: number, b: number, c: number) => void;
|
|
4505
|
-
readonly wasm_bindgen__convert__closures________invoke__h46f8ef9b391329a2: (a: number, b: number, c: number) => void;
|
|
4506
|
-
readonly wasm_bindgen__convert__closures________invoke__h47222c3af857a31e: (a: number, b: number, c: number) => void;
|
|
4507
|
-
readonly wasm_bindgen__convert__closures________invoke__h530a2e9a9759da83: (a: number, b: number, c: number) => void;
|
|
4508
|
-
readonly wasm_bindgen__convert__closures________invoke__h577c929bca87be22: (a: number, b: number, c: number) => void;
|
|
4509
|
-
readonly wasm_bindgen__convert__closures________invoke__h57b1598579280b93: (a: number, b: number, c: number) => void;
|
|
4510
|
-
readonly wasm_bindgen__convert__closures________invoke__h5e9a2a98ffe24870: (a: number, b: number, c: number) => void;
|
|
4511
|
-
readonly wasm_bindgen__convert__closures________invoke__h621a4ee9c73f6148: (a: number, b: number, c: number) => void;
|
|
4512
|
-
readonly wasm_bindgen__convert__closures________invoke__h621a4ee9c73f6148_1159: (a: number, b: number, c: number) => void;
|
|
4513
|
-
readonly wasm_bindgen__convert__closures________invoke__h621a4ee9c73f6148_1198: (a: number, b: number, c: number) => void;
|
|
4514
|
-
readonly wasm_bindgen__convert__closures________invoke__h621a4ee9c73f6148_1199: (a: number, b: number, c: number) => void;
|
|
4515
|
-
readonly wasm_bindgen__convert__closures________invoke__h621a4ee9c73f6148_1200: (a: number, b: number, c: number) => void;
|
|
4516
|
-
readonly wasm_bindgen__convert__closures________invoke__h729b322a6301dc7d: (a: number, b: number, c: number) => void;
|
|
4517
|
-
readonly wasm_bindgen__convert__closures________invoke__h729b322a6301dc7d_1323: (a: number, b: number, c: number) => void;
|
|
4518
|
-
readonly wasm_bindgen__convert__closures________invoke__h729b322a6301dc7d_1325: (a: number, b: number, c: number) => void;
|
|
4519
|
-
readonly wasm_bindgen__convert__closures________invoke__h77bbefe42359468f: (a: number, b: number, c: number) => void;
|
|
4520
|
-
readonly wasm_bindgen__convert__closures________invoke__h7c0000cc1f784ac1: (a: number, b: number, c: number) => void;
|
|
4521
|
-
readonly wasm_bindgen__convert__closures________invoke__h9073fbbe9d121f57: (a: number, b: number, c: number) => void;
|
|
4522
|
-
readonly wasm_bindgen__convert__closures________invoke__h9be870da59194539: (a: number, b: number, c: number) => void;
|
|
4523
|
-
readonly wasm_bindgen__convert__closures________invoke__ha2468b93e8fae9d4: (a: number, b: number, c: number) => void;
|
|
4524
|
-
readonly wasm_bindgen__convert__closures________invoke__ha8beaf9a27fcba4e: (a: number, b: number, c: number) => void;
|
|
4525
|
-
readonly wasm_bindgen__convert__closures________invoke__haf8c0127d1e48a41: (a: number, b: number, c: number) => void;
|
|
4526
|
-
readonly wasm_bindgen__convert__closures________invoke__hc492ea912ac1b719: (a: number, b: number, c: number) => void;
|
|
4527
|
-
readonly wasm_bindgen__convert__closures________invoke__he589cbbe42d0b837: (a: number, b: number, c: number) => void;
|
|
4528
|
-
readonly wasm_bindgen__convert__closures________invoke__he590d4e5b56d86af: (a: number, b: number, c: number) => void;
|
|
4529
|
-
readonly wasm_bindgen__convert__closures________invoke__he74f67524527f034: (a: number, b: number, c: number) => void;
|
|
4530
|
-
readonly wasm_bindgen__convert__closures________invoke__he9f937e94edb940b: (a: number, b: number, c: number) => void;
|
|
4531
|
-
readonly wasm_bindgen__convert__closures________invoke__hebf879a43b3a8318: (a: number, b: number, c: number) => void;
|
|
4532
|
-
readonly wasm_bindgen__convert__closures________invoke__hec03826592321fc9: (a: number, b: number, c: number) => void;
|
|
4533
|
-
readonly wasm_bindgen__convert__closures________invoke__hef318462e7a54bb5: (a: number, b: number, c: number) => void;
|
|
4534
|
-
readonly __wbindgen_malloc: (a: number, b: number) => number;
|
|
4535
|
-
readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
|
|
4536
|
-
readonly __wbindgen_exn_store: (a: number) => void;
|
|
4537
|
-
readonly __externref_table_alloc: () => number;
|
|
4538
|
-
readonly __wbindgen_externrefs: WebAssembly.Table;
|
|
4539
|
-
readonly __externref_table_dealloc: (a: number) => void;
|
|
4540
|
-
readonly __wbindgen_free: (a: number, b: number, c: number) => void;
|
|
4541
|
-
readonly __externref_drop_slice: (a: number, b: number) => void;
|
|
4542
|
-
readonly __wbindgen_start: () => void;
|
|
4543
|
-
}
|
|
4544
|
-
|
|
4545
|
-
export type SyncInitInput = BufferSource | WebAssembly.Module;
|
|
4546
|
-
|
|
4547
|
-
/**
|
|
4548
|
-
* Instantiates the given `module`, which can either be bytes or
|
|
4549
|
-
* a precompiled `WebAssembly.Module`.
|
|
4550
|
-
*
|
|
4551
|
-
* @param {{ module: SyncInitInput }} module - Passing `SyncInitInput` directly is deprecated.
|
|
4552
|
-
*
|
|
4553
|
-
* @returns {InitOutput}
|
|
4554
|
-
*/
|
|
4555
|
-
export function initSync(module: { module: SyncInitInput } | SyncInitInput): InitOutput;
|
|
4556
|
-
|
|
4557
|
-
/**
|
|
4558
|
-
* If `module_or_path` is {RequestInfo} or {URL}, makes a request and
|
|
4559
|
-
* for everything else, calls `WebAssembly.instantiate` directly.
|
|
4560
|
-
*
|
|
4561
|
-
* @param {{ module_or_path: InitInput | Promise<InitInput> }} module_or_path - Passing `InitInput` directly is deprecated.
|
|
4562
|
-
*
|
|
4563
|
-
* @returns {Promise<InitOutput>}
|
|
4564
|
-
*/
|
|
4565
|
-
export default function __wbg_init (module_or_path?: { module_or_path: InitInput | Promise<InitInput> } | InitInput | Promise<InitInput>): Promise<InitOutput>;
|
|
4566
|
-
|
|
4567
|
-
/** Alias of `Molecule.fromSdf`. */
|
|
4568
|
-
export const molFromSdf: typeof Molecule.fromSdf;
|
|
4569
|
-
/** Alias of `Molecule.fromSmiles`. */
|
|
4570
|
-
export const molFromSmiles: typeof Molecule.fromSmiles;
|
|
4571
|
-
/** Alias of `Molecule.fromXyzBlock`. */
|
|
4572
|
-
export const molFromXyzBlock: typeof Molecule.fromXyzBlock;
|
|
4573
|
-
/** Alias of `Molecule.fromMol2`. */
|
|
4574
|
-
export const molFromMol2: typeof Molecule.fromMol2;
|
|
4575
|
-
/** Alias of `Molecule.fromMol`. */
|
|
4576
|
-
export const molFromMol: typeof Molecule.fromMol;
|
|
4577
|
-
/** Alias of `MoleculeBatch.fromSdfRecords`. */
|
|
4578
|
-
export const molsFromSdfRecords: typeof MoleculeBatch.fromSdfRecords;
|
|
4579
|
-
/** Alias of `MoleculeBatch.fromRecords`. */
|
|
4580
|
-
export const molsFromRecords: typeof MoleculeBatch.fromRecords;
|
|
4581
|
-
/** Alias of `MoleculeBatch.fromSmilesList`. */
|
|
4582
|
-
export const molsFromSmilesList: typeof MoleculeBatch.fromSmilesList;
|