@cosmol-studio/cosmolkit-core-analysis 0.5.0 → 0.5.1-rc.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (93) hide show
  1. package/README.md +1 -1
  2. package/package.json +3 -3
  3. package/snippets/wasm-wasm-9d018322b8677757/inline0.js +1 -0
  4. package/snippets/wasm-wasm-9d018322b8677757/inline11.js +1 -0
  5. package/snippets/wasm-wasm-9d018322b8677757/inline14.js +1 -0
  6. package/snippets/wasm-wasm-9d018322b8677757/inline15.js +1 -0
  7. package/snippets/wasm-wasm-9d018322b8677757/inline16.js +1 -0
  8. package/snippets/wasm-wasm-9d018322b8677757/inline17.js +1 -0
  9. package/snippets/wasm-wasm-9d018322b8677757/inline18.js +1 -0
  10. package/snippets/wasm-wasm-9d018322b8677757/inline19.js +1 -0
  11. package/snippets/wasm-wasm-9d018322b8677757/inline2.js +1 -0
  12. package/snippets/wasm-wasm-9d018322b8677757/inline20.js +1 -0
  13. package/snippets/wasm-wasm-9d018322b8677757/inline21.js +1 -0
  14. package/snippets/wasm-wasm-9d018322b8677757/inline22.js +1 -0
  15. package/snippets/wasm-wasm-9d018322b8677757/inline23.js +1 -0
  16. package/snippets/wasm-wasm-9d018322b8677757/inline24.js +1 -0
  17. package/snippets/wasm-wasm-9d018322b8677757/inline25.js +1 -0
  18. package/snippets/wasm-wasm-9d018322b8677757/inline27.js +1 -0
  19. package/snippets/wasm-wasm-9d018322b8677757/inline28.js +1 -0
  20. package/snippets/wasm-wasm-9d018322b8677757/inline29.js +1 -0
  21. package/snippets/wasm-wasm-9d018322b8677757/inline30.js +1 -0
  22. package/snippets/wasm-wasm-9d018322b8677757/inline31.js +1 -0
  23. package/snippets/wasm-wasm-9d018322b8677757/inline32.js +1 -0
  24. package/snippets/wasm-wasm-9d018322b8677757/inline33.js +1 -0
  25. package/snippets/wasm-wasm-9d018322b8677757/inline34.js +1 -0
  26. package/snippets/wasm-wasm-9d018322b8677757/inline35.js +1 -0
  27. package/snippets/wasm-wasm-9d018322b8677757/inline36.js +1 -0
  28. package/snippets/wasm-wasm-9d018322b8677757/inline37.js +1 -0
  29. package/snippets/wasm-wasm-9d018322b8677757/inline38.js +1 -0
  30. package/snippets/wasm-wasm-9d018322b8677757/inline39.js +1 -0
  31. package/snippets/wasm-wasm-9d018322b8677757/inline4.js +1 -0
  32. package/snippets/wasm-wasm-9d018322b8677757/inline40.js +1 -0
  33. package/snippets/wasm-wasm-9d018322b8677757/inline42.js +1 -0
  34. package/snippets/wasm-wasm-9d018322b8677757/inline43.js +1 -0
  35. package/snippets/wasm-wasm-9d018322b8677757/inline45.js +1 -0
  36. package/snippets/wasm-wasm-9d018322b8677757/inline46.js +1 -0
  37. package/snippets/wasm-wasm-9d018322b8677757/inline49.js +1 -0
  38. package/snippets/wasm-wasm-9d018322b8677757/inline5.js +1 -0
  39. package/snippets/wasm-wasm-9d018322b8677757/inline50.js +1 -0
  40. package/snippets/wasm-wasm-9d018322b8677757/inline53.js +1 -0
  41. package/snippets/wasm-wasm-9d018322b8677757/inline55.js +1 -0
  42. package/snippets/wasm-wasm-9d018322b8677757/inline56.js +1 -0
  43. package/snippets/wasm-wasm-9d018322b8677757/inline57.js +1 -0
  44. package/snippets/wasm-wasm-9d018322b8677757/inline58.js +1 -0
  45. package/snippets/wasm-wasm-9d018322b8677757/inline60.js +1 -0
  46. package/snippets/wasm-wasm-9d018322b8677757/inline63.js +1 -0
  47. package/snippets/wasm-wasm-9d018322b8677757/inline65.js +1 -0
  48. package/snippets/wasm-wasm-9d018322b8677757/inline67.js +1 -0
  49. package/snippets/wasm-wasm-9d018322b8677757/inline69.js +1 -0
  50. package/snippets/wasm-wasm-9d018322b8677757/inline70.js +1 -0
  51. package/snippets/wasm-wasm-9d018322b8677757/inline74.js +1 -0
  52. package/snippets/wasm-wasm-9d018322b8677757/inline77.js +1 -0
  53. package/snippets/wasm-wasm-9d018322b8677757/inline8.js +1 -0
  54. package/snippets/wasm-wasm-9d018322b8677757/inline80.js +1 -0
  55. package/snippets/wasm-wasm-9d018322b8677757/inline82.js +1 -0
  56. package/snippets/wasm-wasm-9d018322b8677757/inline83.js +1 -0
  57. package/snippets/wasm-wasm-9d018322b8677757/inline85.js +1 -0
  58. package/snippets/wasm-wasm-9d018322b8677757/inline9.js +1 -0
  59. package/wasm_wasm.d.ts +2316 -464
  60. package/wasm_wasm.js +17664 -9355
  61. package/wasm_wasm_bg.wasm +0 -0
  62. package/wasm_wasm_bg.wasm.d.ts +800 -129
  63. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline0.js → wasm-wasm-9d018322b8677757/inline1.js} +0 -0
  64. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline4.js → wasm-wasm-9d018322b8677757/inline10.js} +0 -0
  65. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline5.js → wasm-wasm-9d018322b8677757/inline12.js} +0 -0
  66. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline6.js → wasm-wasm-9d018322b8677757/inline13.js} +0 -0
  67. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline7.js → wasm-wasm-9d018322b8677757/inline26.js} +0 -0
  68. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline1.js → wasm-wasm-9d018322b8677757/inline3.js} +0 -0
  69. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline8.js → wasm-wasm-9d018322b8677757/inline41.js} +0 -0
  70. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline9.js → wasm-wasm-9d018322b8677757/inline44.js} +0 -0
  71. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline10.js → wasm-wasm-9d018322b8677757/inline47.js} +0 -0
  72. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline11.js → wasm-wasm-9d018322b8677757/inline48.js} +0 -0
  73. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline12.js → wasm-wasm-9d018322b8677757/inline51.js} +0 -0
  74. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline13.js → wasm-wasm-9d018322b8677757/inline52.js} +0 -0
  75. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline14.js → wasm-wasm-9d018322b8677757/inline54.js} +0 -0
  76. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline15.js → wasm-wasm-9d018322b8677757/inline59.js} +0 -0
  77. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline2.js → wasm-wasm-9d018322b8677757/inline6.js} +0 -0
  78. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline16.js → wasm-wasm-9d018322b8677757/inline61.js} +0 -0
  79. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline17.js → wasm-wasm-9d018322b8677757/inline62.js} +0 -0
  80. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline18.js → wasm-wasm-9d018322b8677757/inline64.js} +0 -0
  81. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline19.js → wasm-wasm-9d018322b8677757/inline66.js} +0 -0
  82. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline20.js → wasm-wasm-9d018322b8677757/inline68.js} +0 -0
  83. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline3.js → wasm-wasm-9d018322b8677757/inline7.js} +0 -0
  84. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline21.js → wasm-wasm-9d018322b8677757/inline71.js} +0 -0
  85. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline23.js → wasm-wasm-9d018322b8677757/inline72.js} +0 -0
  86. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline24.js → wasm-wasm-9d018322b8677757/inline73.js} +0 -0
  87. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline22.js → wasm-wasm-9d018322b8677757/inline75.js} +0 -0
  88. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline25.js → wasm-wasm-9d018322b8677757/inline76.js} +0 -0
  89. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline26.js → wasm-wasm-9d018322b8677757/inline78.js} +0 -0
  90. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline27.js → wasm-wasm-9d018322b8677757/inline79.js} +0 -0
  91. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline28.js → wasm-wasm-9d018322b8677757/inline81.js} +0 -0
  92. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline29.js → wasm-wasm-9d018322b8677757/inline84.js} +0 -0
  93. /package/snippets/{wasm-wasm-73e3407914ea0d5f/inline30.js → wasm-wasm-9d018322b8677757/inline86.js} +0 -0
package/wasm_wasm.d.ts CHANGED
@@ -1,5 +1,54 @@
1
1
  /* tslint:disable */
2
2
  /* eslint-disable */
3
+ export interface AddHsParamsOptions {
4
+ explicitOnly?: boolean;
5
+ addCoords?: boolean;
6
+ addResidueInfo?: boolean;
7
+ skipQueries?: boolean;
8
+ onlyOnAtoms?: number[] | Uint32Array | null;
9
+ }
10
+
11
+
12
+ export interface AromaticityParamsOptions {
13
+ model?: AromaticityModel | null;
14
+ }
15
+
16
+
17
+ export interface AtomPairAtomInvariantsGeneratorOptions {
18
+ includeChirality?: boolean;
19
+ topologicalTorsionCorrection?: boolean;
20
+ }
21
+
22
+
23
+ export interface AtomPairFingerprintParamsOptions {
24
+ generator?: AtomPairParams | null;
25
+ fromAtoms?: number[] | Uint32Array | null;
26
+ ignoreAtoms?: number[] | Uint32Array | null;
27
+ customAtomInvariants?: number[] | Uint32Array | null;
28
+ customBondInvariants?: number[] | Uint32Array | null;
29
+ conformerId?: number;
30
+ atomInvariantsGenerator?: AtomPairAtomInvariantsGenerator | null;
31
+ useLegacyStereoPerception?: boolean;
32
+ }
33
+
34
+
35
+ export interface AtomPairParamsOptions {
36
+ minDistance?: number;
37
+ maxDistance?: number;
38
+ includeChirality?: boolean;
39
+ use2d?: boolean;
40
+ countSimulation?: boolean;
41
+ fpSize?: number;
42
+ bitsPerFeature?: number;
43
+ countBounds?: number[] | Uint32Array | null;
44
+ }
45
+
46
+
47
+ export interface AtomPositionParamsOptions {
48
+ conformerId?: number | null;
49
+ }
50
+
51
+
3
52
  export interface AvalonFingerprintOptions {
4
53
  nBits?: number;
5
54
  isQuery?: boolean;
@@ -7,6 +56,89 @@ export interface AvalonFingerprintOptions {
7
56
  }
8
57
 
9
58
 
59
+ export interface BatchExportParamsOptions {
60
+ format?: SdfFormat;
61
+ errors?: BatchErrorMode | null;
62
+ nJobs?: number | null;
63
+ progressBar?: boolean | null;
64
+ }
65
+
66
+
67
+ export interface BatchParamsOptions {
68
+ errors?: BatchErrorMode | null;
69
+ nJobs?: number | null;
70
+ progressBar?: boolean | null;
71
+ }
72
+
73
+
74
+ export interface BatchQueryParamsOptions {
75
+ nJobs?: number | null;
76
+ progressBar?: boolean | null;
77
+ progressCallback?: (() => void) | null;
78
+ }
79
+
80
+
81
+ export interface CipLabelOptionsOptions {
82
+ atoms?: number[] | null;
83
+ bonds?: number[] | null;
84
+ maxRecursiveIterations?: number;
85
+ }
86
+
87
+
88
+ export interface Coordinate2DInputParamsOptions {
89
+ zPolicy?: CoordinateZPolicy | string;
90
+ }
91
+
92
+
93
+ export interface Coordinate3DInputParamsOptions {
94
+ is3d?: boolean;
95
+ }
96
+
97
+
98
+ export interface CxSmilesWriteParamsOptions {
99
+ smiles?: SmilesWriteParams | SmilesWriteParamsOptions;
100
+ fields?: CxSmilesFields;
101
+ coordinateSelection?: CxCoordinateSelection;
102
+ }
103
+
104
+
105
+ export interface DistanceMatrix3dParamsOptions {
106
+ conformerId?: number | null;
107
+ useAtomWeights?: boolean;
108
+ }
109
+
110
+
111
+ export interface DistanceMatrixParamsOptions {
112
+ useBondOrder?: boolean;
113
+ useAtomWeights?: boolean;
114
+ }
115
+
116
+
117
+ export interface FragmentCxSmilesWriteParamsOptions {
118
+ atoms?: number[];
119
+ cx?: CxSmilesWriteParams | CxSmilesWriteParamsOptions;
120
+ bonds?: number[] | null;
121
+ atomSymbols?: string[] | null;
122
+ bondSymbols?: string[] | null;
123
+ }
124
+
125
+
126
+ export interface FragmentSmilesWriteParamsOptions {
127
+ atoms?: number[];
128
+ smiles?: SmilesWriteParams | SmilesWriteParamsOptions;
129
+ bonds?: number[] | null;
130
+ atomSymbols?: string[] | null;
131
+ bondSymbols?: string[] | null;
132
+ }
133
+
134
+
135
+ export interface KekulizeParamsOptions {
136
+ markAtomsBonds?: boolean;
137
+ canonical?: boolean;
138
+ maxBacktracks?: number;
139
+ }
140
+
141
+
10
142
  export interface LayeredFingerprintOptions {
11
143
  layers?: number;
12
144
  minPath?: number;
@@ -19,6 +151,22 @@ export interface LayeredFingerprintOptions {
19
151
  }
20
152
 
21
153
 
154
+ export interface LegacyTopologicalTorsionParamsOptions {
155
+ torsionAtomCount?: number;
156
+ includeChirality?: boolean;
157
+ fpSize?: number;
158
+ bitsPerEntry?: number;
159
+ fromAtoms?: number[] | Uint32Array | null;
160
+ ignoreAtoms?: number[] | Uint32Array | null;
161
+ customAtomInvariants?: number[] | Uint32Array | null;
162
+ }
163
+
164
+
165
+ export interface MaccsFingerprintParamsOptions {
166
+ nBits?: number;
167
+ }
168
+
169
+
22
170
  export interface McsAtomCompareParametersOptions {
23
171
  matchValences?: boolean;
24
172
  matchChiralTag?: boolean;
@@ -53,11 +201,188 @@ export interface McsParametersOptions {
53
201
  }
54
202
 
55
203
 
204
+ export interface Mol2ReadParamsOptions {
205
+ sanitize?: boolean;
206
+ removeHs?: boolean;
207
+ variant?: Mol2Type;
208
+ cleanupSubstructures?: boolean;
209
+ }
210
+
211
+
212
+ export interface MolBlockWriteParamsOptions {
213
+ format?: SdfFormat;
214
+ force2d?: boolean;
215
+ includeStereo?: boolean;
216
+ kekulize?: boolean;
217
+ precision?: number;
218
+ coordinateSelection?: MolCoordinateSelection;
219
+ includeCoordinates?: boolean;
220
+ }
221
+
222
+
223
+ export interface MorganBondInvariantsGeneratorOptions {
224
+ useBondTypes?: boolean;
225
+ includeChirality?: boolean;
226
+ }
227
+
228
+
229
+ export interface MorganCallParamsOptions {
230
+ fromAtoms?: number[] | Uint32Array | null;
231
+ ignoreAtoms?: number[] | Uint32Array | null;
232
+ customAtomInvariants?: number[] | Uint32Array | null;
233
+ customBondInvariants?: number[] | Uint32Array | null;
234
+ conformerId?: number;
235
+ }
236
+
237
+
238
+ export interface MorganFingerprintParamsOptions {
239
+ generator?: MorganParams | null;
240
+ fromAtoms?: number[] | Uint32Array | null;
241
+ ignoreAtoms?: number[] | Uint32Array | null;
242
+ customAtomInvariants?: number[] | Uint32Array | null;
243
+ customBondInvariants?: number[] | Uint32Array | null;
244
+ conformerId?: number;
245
+ invariants?: MorganInvariants | null;
246
+ }
247
+
248
+
249
+ export interface MorganParamsOptions {
250
+ radius?: number;
251
+ includeChirality?: boolean;
252
+ useBondTypes?: boolean;
253
+ includeRingMembership?: boolean;
254
+ onlyNonzeroInvariants?: boolean;
255
+ includeRedundantEnvironments?: boolean;
256
+ fpSize?: number;
257
+ countSimulation?: boolean;
258
+ countBounds?: number[] | Uint32Array | null;
259
+ bitsPerFeature?: number;
260
+ }
261
+
262
+
263
+ export interface PatternFingerprintParamsOptions {
264
+ nBits?: number;
265
+ tautomeric?: boolean;
266
+ }
267
+
268
+
269
+ export interface PotentialStereoParamsOptions {
270
+ clean?: boolean;
271
+ flagPossible?: boolean;
272
+ allowNontetrahedral?: boolean;
273
+ }
274
+
275
+
276
+ export interface RandomSmilesWriteParamsOptions {
277
+ isomericSmiles?: boolean;
278
+ kekule?: boolean;
279
+ allBondsExplicit?: boolean;
280
+ allHydrogensExplicit?: boolean;
281
+ }
282
+
283
+
284
+ export interface RemoveHsParamsOptions {
285
+ removeDegreeZero?: boolean;
286
+ removeHigherDegrees?: boolean;
287
+ removeOnlyHNeighbors?: boolean;
288
+ removeIsotopes?: boolean;
289
+ removeAndTrackIsotopes?: boolean;
290
+ removeDummyNeighbors?: boolean;
291
+ removeDefiningBondStereo?: boolean;
292
+ removeWithWedgedBond?: boolean;
293
+ removeWithQuery?: boolean;
294
+ removeMapped?: boolean;
295
+ removeInSgroups?: boolean;
296
+ showWarnings?: boolean;
297
+ removeNonimplicit?: boolean;
298
+ updateExplicitCount?: boolean;
299
+ removeHydrides?: boolean;
300
+ removeNontetrahedralNeighbors?: boolean;
301
+ sanitize?: boolean;
302
+ }
303
+
304
+
305
+ export interface Replace3DCoordinatesParamsOptions {
306
+ conformerId?: number;
307
+ }
308
+
309
+
310
+ export interface RingSearchParamsOptions {
311
+ includeDativeBonds?: boolean;
312
+ includeHydrogenBonds?: boolean;
313
+ }
314
+
315
+
316
+ export interface SanitizeParamsOptions {
317
+ operations?: SanitizeOperations | null;
318
+ }
319
+
320
+
56
321
  export interface SdfBatchIterator extends IterableIterator<MoleculeBatch> {}
57
322
  export interface SdfReaderBatchIterator extends IterableIterator<MoleculeBatch> {}
58
323
 
59
324
  export interface SdfDatasetIterator extends IterableIterator<SdfRecord> {}
60
325
 
326
+ export interface SdfReadParamsOptions {
327
+ sanitize?: boolean;
328
+ removeHs?: boolean;
329
+ strictParsing?: boolean;
330
+ expandAttachmentPoints?: boolean;
331
+ processPropertyLists?: boolean;
332
+ coordinateMode?: SdfCoordinateMode;
333
+ }
334
+
335
+
336
+ export interface SmartsParseParamsOptions {
337
+ allowCxsmiles?: boolean;
338
+ strictCxsmiles?: boolean;
339
+ parseName?: boolean;
340
+ mergeHs?: boolean;
341
+ skipCleanup?: boolean;
342
+ debugParse?: boolean;
343
+ replacements?: Map<string, string> | Record<string, string> | null;
344
+ }
345
+
346
+
347
+ export interface SmartsWriteParamsOptions {
348
+ includeAtomMaps?: boolean;
349
+ isomericSmiles?: boolean;
350
+ includeDativeBonds?: boolean;
351
+ rootedAtAtom?: number | null;
352
+ }
353
+
354
+
355
+ export interface SmilesParseParamsOptions {
356
+ sanitize?: boolean;
357
+ allowCxsmiles?: boolean;
358
+ strictCxsmiles?: boolean;
359
+ parseName?: boolean;
360
+ removeHs?: boolean;
361
+ skipCleanup?: boolean;
362
+ debugParse?: boolean;
363
+ replacements?: Map<string, string> | Record<string, string> | null;
364
+ }
365
+
366
+
367
+ export interface SmilesWriteParamsOptions {
368
+ isomericSmiles?: boolean;
369
+ kekule?: boolean;
370
+ canonical?: boolean;
371
+ cleanStereo?: boolean;
372
+ rootedAtAtom?: number | null;
373
+ allBondsExplicit?: boolean;
374
+ allHydrogensExplicit?: boolean;
375
+ includeDativeBonds?: boolean;
376
+ ignoreAtomMapNumbers?: boolean;
377
+ }
378
+
379
+
380
+ export interface StructureTagParamsOptions {
381
+ conformerId?: number;
382
+ replaceExistingTags?: boolean;
383
+ }
384
+
385
+
61
386
  export interface SubstructMatchOptions {
62
387
  maxMatches?: number;
63
388
  uniquify?: boolean;
@@ -75,6 +400,75 @@ export interface SubstructMatchOptions {
75
400
  extraAtomCheckOverridesDefaultCheck?: boolean;
76
401
  extraBondCheckOverridesDefaultCheck?: boolean;
77
402
  useGenericMatchers?: boolean;
403
+ finalMatch?: ((target: Molecule, atoms: number[]) => boolean) | null;
404
+ atomMatch?: ((query: QueryAtom, target: Atom) => boolean) | null;
405
+ bondMatch?: ((query: Bond, target: Bond) => boolean) | null;
406
+ }
407
+
408
+
409
+ export interface TopologicalFingerprintOutputRequestOptions {
410
+ atomBits?: boolean;
411
+ bitInfo?: boolean;
412
+ }
413
+
414
+
415
+ export interface TopologicalFingerprintParamsOptions {
416
+ minPath?: number;
417
+ maxPath?: number;
418
+ fpSize?: number;
419
+ numBitsPerFeature?: number;
420
+ useHs?: boolean;
421
+ targetDensity?: number;
422
+ minSize?: number;
423
+ branchedPaths?: boolean;
424
+ useBondOrder?: boolean;
425
+ atomInvariants?: number[] | Uint32Array | null;
426
+ fromAtoms?: number[] | Uint32Array | null;
427
+ }
428
+
429
+
430
+ export interface TopologicalTorsionCallParamsOptions {
431
+ fromAtoms?: number[] | Uint32Array | null;
432
+ ignoreAtoms?: number[] | Uint32Array | null;
433
+ customAtomInvariants?: number[] | Uint32Array | null;
434
+ customBondInvariants?: number[] | Uint32Array | null;
435
+ conformerId?: number;
436
+ useLegacyStereoPerception?: boolean;
437
+ }
438
+
439
+
440
+ export interface TopologicalTorsionFingerprintParamsOptions {
441
+ generator?: TopologicalTorsionParams | null;
442
+ fromAtoms?: number[] | Uint32Array | null;
443
+ ignoreAtoms?: number[] | Uint32Array | null;
444
+ customAtomInvariants?: number[] | Uint32Array | null;
445
+ customBondInvariants?: number[] | Uint32Array | null;
446
+ conformerId?: number;
447
+ atomInvariantsGenerator?: AtomPairAtomInvariantsGenerator | null;
448
+ useLegacyStereoPerception?: boolean;
449
+ }
450
+
451
+
452
+ export interface TopologicalTorsionParamsOptions {
453
+ torsionAtomCount?: number;
454
+ onlyShortestPaths?: boolean;
455
+ includeChirality?: boolean;
456
+ countSimulation?: boolean;
457
+ fpSize?: number;
458
+ bitsPerFeature?: number;
459
+ countBounds?: number[] | Uint32Array | null;
460
+ }
461
+
462
+
463
+ export interface ValenceParamsOptions {
464
+ model?: ValenceModel;
465
+ strict?: boolean;
466
+ }
467
+
468
+
469
+ export interface XyzWriteParamsOptions {
470
+ conformerId?: number | null;
471
+ precision?: number;
78
472
  }
79
473
 
80
474
 
@@ -83,11 +477,12 @@ export class AddHsParams {
83
477
  free(): void;
84
478
  [Symbol.dispose](): void;
85
479
  constructor(explicit_only?: boolean, add_coords?: boolean, add_residue_info?: boolean, skip_queries?: boolean, only_on_atoms?: number[] | Uint32Array | null);
86
- readonly addCoords: boolean;
87
- readonly addResidueInfo: boolean;
88
- readonly explicitOnly: boolean;
89
- readonly onlyOnAtoms: number[] | null;
90
- readonly skipQueries: boolean;
480
+ addCoords: boolean;
481
+ addResidueInfo: boolean;
482
+ explicitOnly: boolean;
483
+ get onlyOnAtoms(): number[] | null;
484
+ set onlyOnAtoms(value: number[] | Uint32Array | null);
485
+ skipQueries: boolean;
91
486
  }
92
487
 
93
488
  export class AromaticityError {
@@ -112,7 +507,32 @@ export class AromaticityParams {
112
507
  free(): void;
113
508
  [Symbol.dispose](): void;
114
509
  constructor(model?: AromaticityModel | null);
115
- readonly model: AromaticityModel;
510
+ get model(): AromaticityModel;
511
+ set model(value: AromaticityModel | null);
512
+ }
513
+
514
+ export class Atom {
515
+ private constructor();
516
+ free(): void;
517
+ [Symbol.dispose](): void;
518
+ atomMap(): number | null;
519
+ atomicNumber(): number;
520
+ chiralTagCode(): number;
521
+ chiralTagName(): string;
522
+ chiralTag(): ChiralTag;
523
+ cipDescriptor(): CipDescriptor | null;
524
+ cipNeighborOrder(): number[] | null;
525
+ cipRank(): number | null;
526
+ element(): Element;
527
+ explicitHydrogens(): number;
528
+ formalCharge(): number;
529
+ hybridization(): Hybridization;
530
+ id(): number;
531
+ isAromatic(): boolean;
532
+ isotope(): number | null;
533
+ noImplicit(): boolean;
534
+ radicalElectrons(): number;
535
+ templateAttachmentOrder(): TemplateAttachmentOrder | null;
116
536
  }
117
537
 
118
538
  export class AtomCodeExplanation {
@@ -137,6 +557,17 @@ export class AtomCodeExplanationError {
137
557
  readonly message: string;
138
558
  }
139
559
 
560
+ export class AtomMetadata {
561
+ private constructor();
562
+ free(): void;
563
+ [Symbol.dispose](): void;
564
+ degree(): number;
565
+ explicitValence(): number;
566
+ implicitHydrogens(): number;
567
+ totalHydrogens(): number;
568
+ totalValence(): number;
569
+ }
570
+
140
571
  export class AtomPairAtomCodeResult {
141
572
  private constructor();
142
573
  free(): void;
@@ -151,22 +582,27 @@ export class AtomPairAtomInvariantsGenerator {
151
582
  infoString(): string;
152
583
  constructor(include_chirality?: boolean, topological_torsion_correction?: boolean);
153
584
  toJson(): string;
154
- readonly includeChirality: boolean;
155
- readonly topologicalTorsionCorrection: boolean;
585
+ includeChirality: boolean;
586
+ topologicalTorsionCorrection: boolean;
156
587
  }
157
588
 
158
589
  export class AtomPairFingerprintParams {
159
590
  free(): void;
160
591
  [Symbol.dispose](): void;
161
592
  constructor(generator?: AtomPairParams | null, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, atom_invariants_generator?: AtomPairAtomInvariantsGenerator | null, use_legacy_stereo_perception?: boolean);
162
- readonly atomInvariantsGenerator: AtomPairAtomInvariantsGenerator | null;
163
- readonly conformerId: number;
164
- readonly customAtomInvariants: number[] | null;
165
- readonly customBondInvariants: number[] | null;
166
- readonly fromAtoms: number[] | null;
167
- readonly generator: AtomPairParams;
168
- readonly ignoreAtoms: number[] | null;
169
- readonly useLegacyStereoPerception: boolean;
593
+ atomInvariantsGenerator: AtomPairAtomInvariantsGenerator | null;
594
+ conformerId: number;
595
+ get customAtomInvariants(): number[] | null;
596
+ set customAtomInvariants(value: number[] | Uint32Array | null);
597
+ get customBondInvariants(): number[] | null;
598
+ set customBondInvariants(value: number[] | Uint32Array | null);
599
+ get fromAtoms(): number[] | null;
600
+ set fromAtoms(value: number[] | Uint32Array | null);
601
+ get generator(): AtomPairParams;
602
+ set generator(value: AtomPairParams | null);
603
+ get ignoreAtoms(): number[] | null;
604
+ set ignoreAtoms(value: number[] | Uint32Array | null);
605
+ useLegacyStereoPerception: boolean;
170
606
  }
171
607
 
172
608
  export class AtomPairParams {
@@ -176,14 +612,15 @@ export class AtomPairParams {
176
612
  constructor(min_distance?: number, max_distance?: number, include_chirality?: boolean, use_2d?: boolean, count_simulation?: boolean, fp_size?: number, bits_per_feature?: number, count_bounds?: number[] | Uint32Array | null);
177
613
  toJson(): string;
178
614
  withJson(json: string): AtomPairParams;
179
- readonly bitsPerFeature: number;
180
- readonly countBounds: number[];
181
- readonly countSimulation: boolean;
182
- readonly fpSize: number;
183
- readonly includeChirality: boolean;
184
- readonly maxDistance: number;
185
- readonly minDistance: number;
186
- readonly use2d: boolean;
615
+ bitsPerFeature: number;
616
+ get countBounds(): number[];
617
+ set countBounds(value: number[] | Uint32Array | null);
618
+ countSimulation: boolean;
619
+ fpSize: number;
620
+ includeChirality: boolean;
621
+ maxDistance: number;
622
+ minDistance: number;
623
+ use2d: boolean;
187
624
  }
188
625
 
189
626
  export class AtomPairReadError {
@@ -212,6 +649,24 @@ export class AtomPairsParameters {
212
649
  static version(): string;
213
650
  }
214
651
 
652
+ export class AtomPositionParams {
653
+ free(): void;
654
+ [Symbol.dispose](): void;
655
+ constructor(conformer_id?: number | null);
656
+ conformerId: number | null;
657
+ }
658
+
659
+ export class AtomSpec {
660
+ free(): void;
661
+ [Symbol.dispose](): void;
662
+ constructor(element: Element);
663
+ withAtomMap(value: number): AtomSpec;
664
+ withExplicitHydrogens(value: number): AtomSpec;
665
+ withFormalCharge(value: number): AtomSpec;
666
+ withIsotope(value: number): AtomSpec;
667
+ withNoImplicit(value: boolean): AtomSpec;
668
+ }
669
+
215
670
  export class AvalonEngineError {
216
671
  private constructor();
217
672
  free(): void;
@@ -270,10 +725,10 @@ export class BatchExportParams {
270
725
  free(): void;
271
726
  [Symbol.dispose](): void;
272
727
  constructor(format?: SdfFormat, errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
273
- readonly errors: BatchErrorMode | null;
274
- readonly format: SdfFormat;
275
- readonly nJobs: number | null;
276
- readonly progressBar: boolean | null;
728
+ errors: BatchErrorMode | null;
729
+ format: SdfFormat;
730
+ nJobs: number | null;
731
+ progressBar: boolean | null;
277
732
  }
278
733
 
279
734
  export class BatchExportReport {
@@ -321,18 +776,18 @@ export class BatchParams {
321
776
  free(): void;
322
777
  [Symbol.dispose](): void;
323
778
  constructor(errors?: BatchErrorMode | null, n_jobs?: number | null, progress_bar?: boolean | null);
324
- readonly errors: BatchErrorMode | null;
325
- readonly nJobs: number | null;
326
- readonly progressBar: boolean | null;
779
+ errors: BatchErrorMode | null;
780
+ nJobs: number | null;
781
+ progressBar: boolean | null;
327
782
  }
328
783
 
329
784
  export class BatchQueryParams {
330
785
  free(): void;
331
786
  [Symbol.dispose](): void;
332
787
  constructor(n_jobs?: number | null, progress_bar?: boolean | null, progress_callback?: (() => void) | null);
333
- readonly nJobs: number | null;
334
- readonly progressBar: boolean | null;
335
- readonly progressCallback: (() => void) | null;
788
+ nJobs: number | null;
789
+ progressBar: boolean | null;
790
+ progressCallback: (() => void) | null;
336
791
  }
337
792
 
338
793
  export class BatchRecord {
@@ -358,6 +813,38 @@ export class BatchValidationError {
358
813
  readonly recordErrors: BatchError[];
359
814
  }
360
815
 
816
+ export class Bond {
817
+ private constructor();
818
+ free(): void;
819
+ [Symbol.dispose](): void;
820
+ begin(): number;
821
+ cipDescriptor(): CipDescriptor | null;
822
+ cipNeighborOrder(): number[] | null;
823
+ directionCode(): number;
824
+ directionName(): string;
825
+ direction(): BondDirection;
826
+ end(): number;
827
+ id(): number;
828
+ isAromatic(): boolean;
829
+ orderCode(): number;
830
+ orderName(): string;
831
+ order(): BondOrder;
832
+ stereoAtoms(): number[] | null;
833
+ stereoCode(): number;
834
+ stereoName(): string;
835
+ stereo(): BondStereo;
836
+ }
837
+
838
+ export enum BondDirection {
839
+ None = 0,
840
+ BeginWedge = 1,
841
+ BeginDash = 2,
842
+ EndDownRight = 3,
843
+ EndUpRight = 4,
844
+ EitherDouble = 5,
845
+ Unknown = 6,
846
+ }
847
+
361
848
  export enum BondOrder {
362
849
  Unspecified = 0,
363
850
  Single = 1,
@@ -383,6 +870,23 @@ export enum BondOrder {
383
870
  Zero = 21,
384
871
  }
385
872
 
873
+ export class BondSpec {
874
+ free(): void;
875
+ [Symbol.dispose](): void;
876
+ constructor(begin: number, end: number, order: BondOrder | string);
877
+ }
878
+
879
+ export enum BondStereo {
880
+ None = 0,
881
+ Any = 1,
882
+ Z = 2,
883
+ E = 3,
884
+ Cis = 4,
885
+ Trans = 5,
886
+ AtropCw = 6,
887
+ AtropCcw = 7,
888
+ }
889
+
386
890
  export class ChemistryProblem {
387
891
  private constructor();
388
892
  free(): void;
@@ -408,6 +912,62 @@ export class ChemistryProblemReport {
408
912
  readonly problems: ChemistryProblem[];
409
913
  }
410
914
 
915
+ export enum ChiralTag {
916
+ Unspecified = 0,
917
+ TetrahedralCw = 1,
918
+ TetrahedralCcw = 2,
919
+ Other = 3,
920
+ Tetrahedral = 4,
921
+ Allene = 5,
922
+ SquarePlanar = 6,
923
+ TrigonalBipyramidal = 7,
924
+ Octahedral = 8,
925
+ }
926
+
927
+ export enum CipDescriptor {
928
+ R = 0,
929
+ S = 1,
930
+ LowerR = 2,
931
+ LowerS = 3,
932
+ E = 4,
933
+ Z = 5,
934
+ LowerE = 6,
935
+ LowerZ = 7,
936
+ M = 8,
937
+ P = 9,
938
+ LowerM = 10,
939
+ LowerP = 11,
940
+ }
941
+
942
+ export class CipDescriptorError {
943
+ private constructor();
944
+ free(): void;
945
+ [Symbol.dispose](): void;
946
+ readonly cause: Error | null;
947
+ readonly kind: string;
948
+ readonly message: string;
949
+ readonly value: string | null;
950
+ }
951
+
952
+ export class CipLabelOptions {
953
+ free(): void;
954
+ [Symbol.dispose](): void;
955
+ constructor(atoms?: number[] | null, bonds?: number[] | null, max_recursive_iterations?: number);
956
+ atoms: number[] | null;
957
+ bonds: number[] | null;
958
+ maxRecursiveIterations: number;
959
+ }
960
+
961
+ export class CipLabelerError {
962
+ private constructor();
963
+ free(): void;
964
+ [Symbol.dispose](): void;
965
+ readonly cause: Error | null;
966
+ readonly domain: string;
967
+ readonly kind: string;
968
+ readonly message: string;
969
+ }
970
+
411
971
  export class CipRankError {
412
972
  private constructor();
413
973
  free(): void;
@@ -428,27 +988,147 @@ export class CipRankError {
428
988
  readonly value: number | bigint | null;
429
989
  }
430
990
 
431
- export class CompiledQuery {
991
+ export class CompiledQuery {
992
+ private constructor();
993
+ free(): void;
994
+ [Symbol.dispose](): void;
995
+ atomOrder(): number[];
996
+ numAtoms(): number;
997
+ numBonds(): number;
998
+ query(): QueryGraph;
999
+ }
1000
+
1001
+ export class Conformer2D {
1002
+ private constructor();
1003
+ free(): void;
1004
+ [Symbol.dispose](): void;
1005
+ coordinates(): [number, number][];
1006
+ id(): number;
1007
+ props(): Map<string, string>;
1008
+ }
1009
+
1010
+ export class Conformer3D {
1011
+ private constructor();
1012
+ free(): void;
1013
+ [Symbol.dispose](): void;
1014
+ coordinates(): [number, number, number][];
1015
+ id(): number;
1016
+ is3d(): boolean;
1017
+ props(): Map<string, string>;
1018
+ }
1019
+
1020
+ export class Coordinate2DInputParams {
1021
+ free(): void;
1022
+ [Symbol.dispose](): void;
1023
+ constructor(z_policy?: CoordinateZPolicy | string);
1024
+ get zPolicy(): CoordinateZPolicy;
1025
+ set zPolicy(value: CoordinateZPolicy | string);
1026
+ }
1027
+
1028
+ export class Coordinate3DInputParams {
1029
+ free(): void;
1030
+ [Symbol.dispose](): void;
1031
+ constructor(is_3d?: boolean);
1032
+ is3d: boolean;
1033
+ }
1034
+
1035
+ export class Coordinate3DReadError {
1036
+ private constructor();
1037
+ free(): void;
1038
+ [Symbol.dispose](): void;
1039
+ readonly conformerId: number;
1040
+ readonly count: number;
1041
+ readonly domain: string;
1042
+ readonly kind: string;
1043
+ readonly message: string;
1044
+ }
1045
+
1046
+ export class CoordinateBlock {
1047
+ private constructor();
1048
+ free(): void;
1049
+ [Symbol.dispose](): void;
1050
+ readonly conformers2d: Conformer2D[];
1051
+ readonly conformers3d: Conformer3D[];
1052
+ readonly sourceConformerOrder: CoordinateDimension[] | null;
1053
+ readonly sourceCoordinateDim: CoordinateDimension | null;
1054
+ }
1055
+
1056
+ export enum CoordinateDimension {
1057
+ TwoD = 0,
1058
+ ThreeD = 1,
1059
+ }
1060
+
1061
+ export class CoordinateInputError {
1062
+ private constructor();
1063
+ free(): void;
1064
+ [Symbol.dispose](): void;
1065
+ readonly cause: Error | null;
1066
+ readonly domain: string;
1067
+ readonly kind: string;
1068
+ readonly message: string;
1069
+ }
1070
+
1071
+ export class CoordinateZPolicy {
1072
+ private constructor();
1073
+ free(): void;
1074
+ [Symbol.dispose](): void;
1075
+ static fromName(value: string): CoordinateZPolicy;
1076
+ static readonly Error: CoordinateZPolicy;
1077
+ static readonly Ignore: CoordinateZPolicy;
1078
+ static readonly RequireZero: CoordinateZPolicy;
1079
+ }
1080
+
1081
+ export class CrippenTotals {
432
1082
  private constructor();
433
1083
  free(): void;
434
1084
  [Symbol.dispose](): void;
435
- atomOrder(): number[];
436
- numAtoms(): number;
437
- numBonds(): number;
438
- query(): QueryGraph;
1085
+ readonly logp: number;
1086
+ readonly molarRefractivity: number;
439
1087
  }
440
1088
 
441
- export enum CoordinateDimension {
442
- TwoD = 0,
443
- ThreeD = 1,
1089
+ export class CxCoordinateSelection {
1090
+ private constructor();
1091
+ free(): void;
1092
+ [Symbol.dispose](): void;
1093
+ static auto(): CxCoordinateSelection;
1094
+ static threeD(id: number): CxCoordinateSelection;
1095
+ static twoD(id: number): CxCoordinateSelection;
444
1096
  }
445
1097
 
446
- export class CrippenTotals {
1098
+ export class CxSmilesFields {
447
1099
  private constructor();
448
1100
  free(): void;
449
1101
  [Symbol.dispose](): void;
450
- readonly logp: number;
451
- readonly molarRefractivity: number;
1102
+ bits(): number;
1103
+ contains(other: CxSmilesFields): boolean;
1104
+ or(other: CxSmilesFields): CxSmilesFields;
1105
+ static readonly ALL: CxSmilesFields;
1106
+ static readonly ALL_BUT_COORDS: CxSmilesFields;
1107
+ static readonly ATOM_LABELS: CxSmilesFields;
1108
+ static readonly ATOM_PROPS: CxSmilesFields;
1109
+ static readonly BOND_ATROPISOMER: CxSmilesFields;
1110
+ static readonly BOND_CFG: CxSmilesFields;
1111
+ static readonly COORDINATE_BONDS: CxSmilesFields;
1112
+ static readonly COORDS: CxSmilesFields;
1113
+ static readonly ENHANCED_STEREO: CxSmilesFields;
1114
+ static readonly HYDROGEN_BONDS: CxSmilesFields;
1115
+ static readonly LINKNODES: CxSmilesFields;
1116
+ static readonly MOLFILE_VALUES: CxSmilesFields;
1117
+ static readonly NONE: CxSmilesFields;
1118
+ static readonly POLYMER: CxSmilesFields;
1119
+ static readonly RADICALS: CxSmilesFields;
1120
+ static readonly SGROUPS: CxSmilesFields;
1121
+ static readonly ZERO_BONDS: CxSmilesFields;
1122
+ }
1123
+
1124
+ export class CxSmilesWriteParams {
1125
+ free(): void;
1126
+ [Symbol.dispose](): void;
1127
+ constructor(smiles?: SmilesWriteParams | SmilesWriteParamsOptions, fields?: CxSmilesFields, coordinate_selection?: CxCoordinateSelection);
1128
+ coordinateSelection: CxCoordinateSelection;
1129
+ fields: CxSmilesFields;
1130
+ get smiles(): SmilesWriteParams;
1131
+ set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
452
1132
  }
453
1133
 
454
1134
  export class DenseMatrix {
@@ -498,16 +1178,16 @@ export class DistanceMatrix3dParams {
498
1178
  free(): void;
499
1179
  [Symbol.dispose](): void;
500
1180
  constructor(conformer_id?: number | null, use_atom_weights?: boolean);
501
- readonly conformerId: number | null;
502
- readonly useAtomWeights: boolean;
1181
+ conformerId: number | null;
1182
+ useAtomWeights: boolean;
503
1183
  }
504
1184
 
505
1185
  export class DistanceMatrixParams {
506
1186
  free(): void;
507
1187
  [Symbol.dispose](): void;
508
1188
  constructor(use_bond_order?: boolean, use_atom_weights?: boolean);
509
- readonly useAtomWeights: boolean;
510
- readonly useBondOrder: boolean;
1189
+ useAtomWeights: boolean;
1190
+ useBondOrder: boolean;
511
1191
  }
512
1192
 
513
1193
  export class Element {
@@ -534,6 +1214,22 @@ export class ElementInfo {
534
1214
  valences(): Int32Array;
535
1215
  }
536
1216
 
1217
+ export class FeatureSpec {
1218
+ private constructor();
1219
+ free(): void;
1220
+ [Symbol.dispose](): void;
1221
+ readonly category: string;
1222
+ readonly docs: string;
1223
+ readonly name: string;
1224
+ }
1225
+
1226
+ export class FeatureSpecIter {
1227
+ private constructor();
1228
+ free(): void;
1229
+ [Symbol.dispose](): void;
1230
+ next(): FeatureSpec | null;
1231
+ }
1232
+
537
1233
  export class Fingerprint {
538
1234
  private constructor();
539
1235
  free(): void;
@@ -592,6 +1288,51 @@ export class FingerprintPreparationError {
592
1288
  readonly message: string;
593
1289
  }
594
1290
 
1291
+ export class FragmentCxSmilesWriteParams {
1292
+ free(): void;
1293
+ [Symbol.dispose](): void;
1294
+ constructor(atoms?: number[], cx?: CxSmilesWriteParams | CxSmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
1295
+ atomSymbols: string[] | null;
1296
+ atoms: number[];
1297
+ bondSymbols: string[] | null;
1298
+ bonds: number[] | null;
1299
+ get cx(): CxSmilesWriteParams;
1300
+ set cx(value: CxSmilesWriteParams | CxSmilesWriteParamsOptions);
1301
+ }
1302
+
1303
+ export class FragmentSmilesWriteParams {
1304
+ free(): void;
1305
+ [Symbol.dispose](): void;
1306
+ constructor(atoms?: number[], smiles?: SmilesWriteParams | SmilesWriteParamsOptions, bonds?: number[] | null, atom_symbols?: string[] | null, bond_symbols?: string[] | null);
1307
+ atomSymbols: string[] | null;
1308
+ atoms: number[];
1309
+ bondSymbols: string[] | null;
1310
+ bonds: number[] | null;
1311
+ get smiles(): SmilesWriteParams;
1312
+ set smiles(value: SmilesWriteParams | SmilesWriteParamsOptions);
1313
+ }
1314
+
1315
+ export class FunctionStatus {
1316
+ private constructor();
1317
+ free(): void;
1318
+ [Symbol.dispose](): void;
1319
+ readonly explanation: string | null;
1320
+ readonly kind: string;
1321
+ readonly reference: string | null;
1322
+ }
1323
+
1324
+ export enum Hybridization {
1325
+ Unspecified = 0,
1326
+ S = 1,
1327
+ Sp = 2,
1328
+ Sp2 = 3,
1329
+ Sp3 = 4,
1330
+ Sp2d = 5,
1331
+ Sp3d = 6,
1332
+ Sp3d2 = 7,
1333
+ Other = 8,
1334
+ }
1335
+
595
1336
  export class HydrogenError {
596
1337
  private constructor();
597
1338
  free(): void;
@@ -630,9 +1371,9 @@ export class KekulizeParams {
630
1371
  free(): void;
631
1372
  [Symbol.dispose](): void;
632
1373
  constructor(mark_atoms_bonds?: boolean, canonical?: boolean, max_backtracks?: number);
633
- readonly canonical: boolean;
634
- readonly markAtomsBonds: boolean;
635
- readonly maxBacktracks: number;
1374
+ canonical: boolean;
1375
+ markAtomsBonds: boolean;
1376
+ maxBacktracks: number;
636
1377
  }
637
1378
 
638
1379
  export class LabuteAsaContributions {
@@ -666,14 +1407,16 @@ export class LayeredFingerprintParams {
666
1407
  free(): void;
667
1408
  [Symbol.dispose](): void;
668
1409
  constructor(layers?: number, min_path?: number, max_path?: number, fp_size?: number, atom_counts?: number[] | Uint32Array | null, set_only_bits?: Fingerprint | null, branched_paths?: boolean, from_atoms?: number[] | Uint32Array | null);
669
- readonly atomCounts: number[] | null;
670
- readonly branchedPaths: boolean;
671
- readonly fpSize: number;
672
- readonly fromAtoms: number[] | null;
673
- readonly layers: number;
674
- readonly maxPath: number;
675
- readonly minPath: number;
676
- readonly setOnlyBits: Fingerprint | null;
1410
+ get atomCounts(): number[] | null;
1411
+ set atomCounts(value: number[] | Uint32Array | null);
1412
+ branchedPaths: boolean;
1413
+ fpSize: number;
1414
+ get fromAtoms(): number[] | null;
1415
+ set fromAtoms(value: number[] | Uint32Array | null);
1416
+ layers: number;
1417
+ maxPath: number;
1418
+ minPath: number;
1419
+ setOnlyBits: Fingerprint | null;
677
1420
  }
678
1421
 
679
1422
  export class LayeredFingerprintResult {
@@ -689,13 +1432,24 @@ export class LegacyTopologicalTorsionParams {
689
1432
  [Symbol.dispose](): void;
690
1433
  constructor(torsion_atom_count?: number, include_chirality?: boolean, fp_size?: number, bits_per_entry?: number, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null);
691
1434
  static new(torsion_atom_count?: number, include_chirality?: boolean, fp_size?: number, bits_per_entry?: number, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null): LegacyTopologicalTorsionParams;
692
- readonly bitsPerEntry: number;
693
- readonly customAtomInvariants: number[] | null;
694
- readonly fpSize: number;
695
- readonly fromAtoms: number[] | null;
696
- readonly ignoreAtoms: number[] | null;
697
- readonly includeChirality: boolean;
698
- readonly torsionAtomCount: number;
1435
+ bitsPerEntry: number;
1436
+ get customAtomInvariants(): number[] | null;
1437
+ set customAtomInvariants(value: number[] | Uint32Array | null);
1438
+ fpSize: number;
1439
+ get fromAtoms(): number[] | null;
1440
+ set fromAtoms(value: number[] | Uint32Array | null);
1441
+ get ignoreAtoms(): number[] | null;
1442
+ set ignoreAtoms(value: number[] | Uint32Array | null);
1443
+ includeChirality: boolean;
1444
+ torsionAtomCount: number;
1445
+ }
1446
+
1447
+ export class LigandRef {
1448
+ free(): void;
1449
+ [Symbol.dispose](): void;
1450
+ constructor(atom?: number | null);
1451
+ readonly atom: number | null;
1452
+ readonly isImplicitHydrogen: boolean;
699
1453
  }
700
1454
 
701
1455
  export class MaccsFingerprintError {
@@ -715,7 +1469,7 @@ export class MaccsFingerprintParams {
715
1469
  free(): void;
716
1470
  [Symbol.dispose](): void;
717
1471
  constructor(n_bits?: number);
718
- readonly nBits: number;
1472
+ nBits: number;
719
1473
  }
720
1474
 
721
1475
  export class MatchError {
@@ -769,20 +1523,13 @@ export class McsAtomCompareParameters {
769
1523
  free(): void;
770
1524
  [Symbol.dispose](): void;
771
1525
  constructor(match_valences?: boolean, match_chiral_tag?: boolean, match_formal_charge?: boolean, ring_matches_ring_only?: boolean, complete_rings_only?: boolean, match_isotope?: boolean, max_distance?: number);
772
- get completeRingsOnly(): boolean;
773
- set completeRingsOnly(value: any);
774
- get matchChiralTag(): boolean;
775
- set matchChiralTag(value: any);
776
- get matchFormalCharge(): boolean;
777
- set matchFormalCharge(value: any);
778
- get matchIsotope(): boolean;
779
- set matchIsotope(value: any);
780
- get matchValences(): boolean;
781
- set matchValences(value: any);
782
- get maxDistance(): number;
783
- set maxDistance(value: any);
784
- get ringMatchesRingOnly(): boolean;
785
- set ringMatchesRingOnly(value: any);
1526
+ completeRingsOnly: boolean;
1527
+ matchChiralTag: boolean;
1528
+ matchFormalCharge: boolean;
1529
+ matchIsotope: boolean;
1530
+ matchValences: boolean;
1531
+ maxDistance: number;
1532
+ ringMatchesRingOnly: boolean;
786
1533
  }
787
1534
 
788
1535
  export enum McsBondComparator {
@@ -795,16 +1542,11 @@ export class McsBondCompareParameters {
795
1542
  free(): void;
796
1543
  [Symbol.dispose](): void;
797
1544
  constructor(ring_matches_ring_only?: boolean, complete_rings_only?: boolean, match_fused_rings?: boolean, match_fused_rings_strict?: boolean, match_stereo?: boolean);
798
- get completeRingsOnly(): boolean;
799
- set completeRingsOnly(value: any);
800
- get matchFusedRingsStrict(): boolean;
801
- set matchFusedRingsStrict(value: any);
802
- get matchFusedRings(): boolean;
803
- set matchFusedRings(value: any);
804
- get matchStereo(): boolean;
805
- set matchStereo(value: any);
806
- get ringMatchesRingOnly(): boolean;
807
- set ringMatchesRingOnly(value: any);
1545
+ completeRingsOnly: boolean;
1546
+ matchFusedRingsStrict: boolean;
1547
+ matchFusedRings: boolean;
1548
+ matchStereo: boolean;
1549
+ ringMatchesRingOnly: boolean;
808
1550
  }
809
1551
 
810
1552
  export class McsError {
@@ -827,16 +1569,11 @@ export class McsParameters {
827
1569
  get bondCompareParameters(): McsBondCompareParameters;
828
1570
  set bondCompareParameters(value: McsBondCompareParameters | McsBondCompareParametersOptions);
829
1571
  initialSeed: string;
830
- get maximizeBonds(): boolean;
831
- set maximizeBonds(value: any);
832
- get storeAll(): boolean;
833
- set storeAll(value: any);
834
- get threshold(): number;
835
- set threshold(value: any);
836
- get timeout(): number;
837
- set timeout(value: any);
838
- get verbose(): boolean;
839
- set verbose(value: any);
1572
+ maximizeBonds: boolean;
1573
+ storeAll: boolean;
1574
+ threshold: number;
1575
+ timeout: number;
1576
+ verbose: boolean;
840
1577
  }
841
1578
 
842
1579
  export class McsResult {
@@ -878,10 +1615,10 @@ export class Mol2ReadParams {
878
1615
  free(): void;
879
1616
  [Symbol.dispose](): void;
880
1617
  constructor(sanitize?: boolean, remove_hs?: boolean, variant?: Mol2Type, cleanup_substructures?: boolean);
881
- readonly cleanupSubstructures: boolean;
882
- readonly removeHs: boolean;
883
- readonly sanitize: boolean;
884
- readonly variant: Mol2Type;
1618
+ cleanupSubstructures: boolean;
1619
+ removeHs: boolean;
1620
+ sanitize: boolean;
1621
+ variant: Mol2Type;
885
1622
  }
886
1623
 
887
1624
  export enum Mol2Type {
@@ -892,13 +1629,13 @@ export class MolBlockWriteParams {
892
1629
  free(): void;
893
1630
  [Symbol.dispose](): void;
894
1631
  constructor(format?: SdfFormat, force_2d?: boolean, include_stereo?: boolean, kekulize?: boolean, precision?: number, coordinate_selection?: MolCoordinateSelection, include_coordinates?: boolean);
895
- readonly coordinateSelection: MolCoordinateSelection;
896
- readonly force2d: boolean;
897
- readonly format: SdfFormat;
898
- readonly includeCoordinates: boolean;
899
- readonly includeStereo: boolean;
900
- readonly kekulize: boolean;
901
- readonly precision: number;
1632
+ coordinateSelection: MolCoordinateSelection;
1633
+ force2d: boolean;
1634
+ format: SdfFormat;
1635
+ includeCoordinates: boolean;
1636
+ includeStereo: boolean;
1637
+ kekulize: boolean;
1638
+ precision: number;
902
1639
  }
903
1640
 
904
1641
  export class MolCoordinateSelection {
@@ -955,26 +1692,37 @@ export class Molecule {
955
1692
  private constructor();
956
1693
  free(): void;
957
1694
  [Symbol.dispose](): void;
1695
+ add3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): number;
1696
+ add3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
958
1697
  addHydrogensWithParams(params: AddHsParams): void;
959
- addHydrogens(): void;
1698
+ addHydrogens(params?: AddHsParams | AddHsParamsOptions): void;
960
1699
  assignAromaticityWithParams(params: AromaticityParams): void;
961
- assignAromaticity(): void;
1700
+ assignAromaticity(params?: AromaticityParams | AromaticityParamsOptions): void;
1701
+ assignChiralTagsFromStructureWithParams(params: StructureTagParams): void;
1702
+ assignChiralTagsFromStructure(params?: StructureTagParams | StructureTagParamsOptions): void;
1703
+ assignCipLabelsWithOptions(options: CipLabelOptions): void;
1704
+ assignCipLabels(options?: CipLabelOptions | CipLabelOptionsOptions): void;
962
1705
  assignRadicals(): void;
963
1706
  assignRingFamiliesWithParams(params: RingSearchParams): void;
964
- assignRingFamilies(): void;
1707
+ assignRingFamilies(params?: RingSearchParams | RingSearchParamsOptions): void;
965
1708
  assignRings(): void;
966
1709
  assignValenceWithParams(params: ValenceParams): void;
967
- assignValence(): void;
1710
+ assignValence(params?: ValenceParams | ValenceParamsOptions): void;
1711
+ atomMetadata(recalculate?: boolean): AtomMetadata[];
968
1712
  atomPropertyString(id: number, key: string): string | null;
969
1713
  /**
970
1714
  * Read typed user metadata; a missing key returns null.
971
1715
  */
972
1716
  atomProperty(atom: number, key: string): boolean | number | string | number[] | string[] | null;
1717
+ atom(index: number): Atom | null;
973
1718
  /**
974
1719
  * Returns atomic numbers in molecule atom order.
975
1720
  */
976
1721
  atomicNumbers(): Uint8Array;
1722
+ atoms(): Atom[];
977
1723
  bondPropertyString(id: number, key: string): string | null;
1724
+ bond(index: number): Bond | null;
1725
+ bonds(): Bond[];
978
1726
  chi0NWithParams(force: boolean): number;
979
1727
  chi0N(): number;
980
1728
  chi0VWithParams(force: boolean): number;
@@ -1001,33 +1749,33 @@ export class Molecule {
1001
1749
  chiNN(order: number): number;
1002
1750
  chiNVWithParams(order: number, force: boolean): number;
1003
1751
  chiNV(order: number): number;
1752
+ cipComputed(): boolean;
1753
+ clear3dConformers(): void;
1754
+ conformers3d(): Conformer3D[];
1004
1755
  /**
1005
1756
  * Returns the first 2D conformer as a flattened `[x0, y0, ...]` array.
1006
1757
  */
1007
1758
  coordinates2d(): Float64Array;
1008
- /**
1009
- * Returns a 3D conformer as a flattened `[x0, y0, z0, ...]` array.
1010
- */
1011
- coordinates3d(conformer_id: number): Float64Array;
1759
+ coordinates3d(conformer_id?: number): Float64Array;
1012
1760
  crippenDescriptorsWithParams(include_hydrogens: boolean, force: boolean): CrippenTotals;
1013
1761
  crippenDescriptors(): CrippenTotals;
1014
1762
  detectChemistryProblemsWithParams(params: SanitizeParams): ChemistryProblemReport;
1015
- detectChemistryProblems(): ChemistryProblemReport;
1763
+ detectChemistryProblems(params?: SanitizeParams | SanitizeParamsOptions): ChemistryProblemReport;
1016
1764
  distanceMatrix3dWithParams(params: DistanceMatrix3dParams): DenseMatrix;
1017
- distanceMatrix3d(): DenseMatrix;
1765
+ distanceMatrix3d(params?: DistanceMatrix3dParams | DistanceMatrix3dParamsOptions): DenseMatrix;
1018
1766
  distanceMatrixWithParams(params: DistanceMatrixParams): DenseMatrix;
1019
- distanceMatrix(): DenseMatrix;
1767
+ distanceMatrix(params?: DistanceMatrixParams | DistanceMatrixParamsOptions): DenseMatrix;
1020
1768
  exactMolecularWeightWithParams(only_heavy: boolean): number;
1021
1769
  exactMolecularWeight(): number;
1022
1770
  findChiralCenters(include_unassigned?: boolean): Array<[number, string]>;
1023
1771
  fingerprintAtomPairCountWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
1024
- fingerprintAtomPairCount(): SparseCountFingerprint32;
1772
+ fingerprintAtomPairCount(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): SparseCountFingerprint32;
1025
1773
  fingerprintAtomPairSparseCountWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint;
1026
- fingerprintAtomPairSparseCount(): SparseCountFingerprint;
1774
+ fingerprintAtomPairSparseCount(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): SparseCountFingerprint;
1027
1775
  fingerprintAtomPairSparseWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseBitFingerprint;
1028
- fingerprintAtomPairSparse(): SparseBitFingerprint;
1776
+ fingerprintAtomPairSparse(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): SparseBitFingerprint;
1029
1777
  fingerprintAtomPairWithParams(params: AtomPairFingerprintParams, additional_output: FingerprintAdditionalOutput | null): Fingerprint;
1030
- fingerprintAtomPair(): Fingerprint;
1778
+ fingerprintAtomPair(params?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions): Fingerprint;
1031
1779
  fingerprintAvalonWithParams(params: AvalonFingerprintParams): Fingerprint;
1032
1780
  fingerprintAvalon(params?: AvalonFingerprintParams | AvalonFingerprintOptions): Fingerprint;
1033
1781
  fingerprintLayeredWithOutputWithParams(params: LayeredFingerprintParams): LayeredFingerprintResult;
@@ -1036,67 +1784,70 @@ export class Molecule {
1036
1784
  fingerprintLayered(params?: LayeredFingerprintParams | LayeredFingerprintOptions): Fingerprint;
1037
1785
  fingerprintMaccsRaw(): Fingerprint;
1038
1786
  fingerprintMaccsWithParams(params: MaccsFingerprintParams): Fingerprint;
1039
- fingerprintMaccs(): Fingerprint;
1787
+ fingerprintMaccs(params?: MaccsFingerprintParams | MaccsFingerprintParamsOptions): Fingerprint;
1040
1788
  fingerprintMorganCountWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
1041
1789
  fingerprintMorganCountWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
1042
- fingerprintMorganCount(): SparseCountFingerprint32;
1790
+ fingerprintMorganCount(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): SparseCountFingerprint32;
1043
1791
  fingerprintMorganSparseCountWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint;
1044
1792
  fingerprintMorganSparseCountWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint;
1045
- fingerprintMorganSparseCount(): SparseCountFingerprint;
1793
+ fingerprintMorganSparseCount(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): SparseCountFingerprint;
1046
1794
  fingerprintMorganSparseWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): SparseBitFingerprint;
1047
1795
  fingerprintMorganSparseWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseBitFingerprint;
1048
- fingerprintMorganSparse(): SparseBitFingerprint;
1796
+ fingerprintMorganSparse(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): SparseBitFingerprint;
1049
1797
  fingerprintMorganWithGenerator(generator: MorganFingerprintGenerator, params?: MorganCallParams | null, output?: FingerprintAdditionalOutput | null): Fingerprint;
1050
1798
  fingerprintMorganWithParams(params: MorganFingerprintParams, additional_output: FingerprintAdditionalOutput | null): Fingerprint;
1051
- fingerprintMorgan(): Fingerprint;
1799
+ fingerprintMorgan(params?: MorganFingerprintParams | MorganFingerprintParamsOptions): Fingerprint;
1052
1800
  fingerprintPatternWithParams(params: PatternFingerprintParams): Fingerprint;
1053
- fingerprintPattern(): Fingerprint;
1801
+ fingerprintPattern(params?: PatternFingerprintParams | PatternFingerprintParamsOptions): Fingerprint;
1054
1802
  fingerprintTopologicalTorsionCountLegacyWithParams(params: LegacyTopologicalTorsionParams): SparseCountFingerprint;
1055
- fingerprintTopologicalTorsionCountLegacy(): SparseCountFingerprint;
1803
+ fingerprintTopologicalTorsionCountLegacy(params?: LegacyTopologicalTorsionParams | LegacyTopologicalTorsionParamsOptions): SparseCountFingerprint;
1056
1804
  fingerprintTopologicalTorsionCountWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
1057
1805
  fingerprintTopologicalTorsionCountWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint32;
1058
- fingerprintTopologicalTorsionCount(): SparseCountFingerprint32;
1806
+ fingerprintTopologicalTorsionCount(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): SparseCountFingerprint32;
1059
1807
  fingerprintTopologicalTorsionLegacyWithParams(params: LegacyTopologicalTorsionParams): Fingerprint;
1060
- fingerprintTopologicalTorsionLegacy(): Fingerprint;
1808
+ fingerprintTopologicalTorsionLegacy(params?: LegacyTopologicalTorsionParams | LegacyTopologicalTorsionParamsOptions): Fingerprint;
1061
1809
  fingerprintTopologicalTorsionSparseCountLegacyWithParams(params: LegacyTopologicalTorsionParams): SparseCountFingerprint;
1062
- fingerprintTopologicalTorsionSparseCountLegacy(): SparseCountFingerprint;
1810
+ fingerprintTopologicalTorsionSparseCountLegacy(params?: LegacyTopologicalTorsionParams | LegacyTopologicalTorsionParamsOptions): SparseCountFingerprint;
1063
1811
  fingerprintTopologicalTorsionSparseCountWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): SparseCountFingerprint;
1064
1812
  fingerprintTopologicalTorsionSparseCountWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseCountFingerprint;
1065
- fingerprintTopologicalTorsionSparseCount(): SparseCountFingerprint;
1813
+ fingerprintTopologicalTorsionSparseCount(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): SparseCountFingerprint;
1066
1814
  fingerprintTopologicalTorsionSparseWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): SparseBitFingerprint;
1067
1815
  fingerprintTopologicalTorsionSparseWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): SparseBitFingerprint;
1068
- fingerprintTopologicalTorsionSparse(): SparseBitFingerprint;
1816
+ fingerprintTopologicalTorsionSparse(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): SparseBitFingerprint;
1069
1817
  fingerprintTopologicalTorsionWithGenerator(generator: TopologicalTorsionFingerprintGenerator, params?: TopologicalTorsionCallParams | null, output?: FingerprintAdditionalOutput | null): Fingerprint;
1070
1818
  fingerprintTopologicalTorsionWithParams(params: TopologicalTorsionFingerprintParams, additional_output: FingerprintAdditionalOutput | null): Fingerprint;
1071
- fingerprintTopologicalTorsion(): Fingerprint;
1819
+ fingerprintTopologicalTorsion(params?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions): Fingerprint;
1072
1820
  fingerprintTopologicalWithOutputWithParams(params: TopologicalFingerprintParams, request: TopologicalFingerprintOutputRequest): TopologicalFingerprintResult;
1073
- fingerprintTopologicalWithOutput(): TopologicalFingerprintResult;
1821
+ fingerprintTopologicalWithOutput(params?: TopologicalFingerprintParams | TopologicalFingerprintParamsOptions, request?: TopologicalFingerprintOutputRequest | TopologicalFingerprintOutputRequestOptions): TopologicalFingerprintResult;
1074
1822
  fingerprintTopologicalWithParams(params: TopologicalFingerprintParams): Fingerprint;
1075
- fingerprintTopological(): Fingerprint;
1823
+ fingerprintTopological(params?: TopologicalFingerprintParams | TopologicalFingerprintParamsOptions): Fingerprint;
1076
1824
  fractionCsp3(): number;
1077
1825
  /**
1078
1826
  * Sanitized components in source order, including conformers; self is unchanged.
1079
1827
  */
1080
1828
  fragments(): Molecule[];
1081
1829
  static fromMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
1082
- static fromMol2(text: string): Molecule;
1830
+ static fromMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
1083
1831
  static fromMolWithParams(text: string, params: SdfReadParams): Molecule;
1084
- static fromMol(text: string): Molecule;
1832
+ static fromMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
1833
+ static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): Molecule;
1085
1834
  static fromSdfWithParams(text: string, params: SdfReadParams): Molecule;
1086
- static fromSdf(text: string): Molecule;
1835
+ static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
1087
1836
  static fromSmilesWithParams(smiles: string, params: SmilesParseParams): Molecule;
1088
1837
  static fromSmilesWithSanitize(smiles: string, sanitize: boolean): Molecule;
1089
- static fromSmiles(smiles: string): Molecule;
1838
+ static fromSmiles(smiles: string, params?: SmilesParseParams | SmilesParseParamsOptions): Molecule;
1090
1839
  static fromXyzBlock(text: string): Molecule;
1091
1840
  hallKierAlphaWithContributions(): [number, Float64Array];
1092
1841
  hallKierAlpha(): number;
1842
+ has2dCoordinates(): boolean;
1093
1843
  hasSubstructMatchWithParams(query: QueryGraph, params: SubstructMatchParams): boolean;
1094
1844
  hasSubstructMatch(query: QueryGraph, params?: SubstructMatchParams | SubstructMatchOptions): boolean;
1845
+ hasValenceViolation(atom_id: number): boolean;
1095
1846
  kappa1(): number;
1096
1847
  kappa2(): number;
1097
1848
  kappa3(): number;
1098
1849
  kekulizeBondsWithParams(params: KekulizeParams): void;
1099
- kekulizeBonds(): void;
1850
+ kekulizeBonds(params?: KekulizeParams | KekulizeParamsOptions): void;
1100
1851
  labuteAsaContributionsWithParams(include_hydrogens: boolean, force: boolean): LabuteAsaContributions;
1101
1852
  labuteAsaContributions(): LabuteAsaContributions;
1102
1853
  labuteAsaWithParams(include_hydrogens: boolean, force: boolean): number;
@@ -1168,7 +1919,11 @@ export class Molecule {
1168
1919
  numSaturatedRings(): number;
1169
1920
  numSpiroAtoms(): number;
1170
1921
  numUnspecifiedAtomStereoCenters(): number;
1922
+ perceiveStereochemistry(): void;
1171
1923
  phi(): number;
1924
+ potentialStereoWithParams(params: PotentialStereoParams): PotentialStereoResult;
1925
+ potentialStereo(params?: PotentialStereoParams | PotentialStereoParamsOptions): PotentialStereoResult;
1926
+ properties(): MoleculeProperties;
1172
1927
  /**
1173
1928
  * Returns user/computed property names in stable source insertion order.
1174
1929
  */
@@ -1178,20 +1933,21 @@ export class Molecule {
1178
1933
  * Wrong value kinds and invalid UTF-8 propagate as binding errors.
1179
1934
  */
1180
1935
  propertyOrEmpty(key: string): string;
1936
+ property(key: string): PropertyValue | null;
1181
1937
  qed(): number;
1182
1938
  static readMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
1183
- static readMol2(text: string): Molecule;
1939
+ static readMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
1184
1940
  static readMolWithParams(text: string, params: SdfReadParams): Molecule;
1185
- static readMol(text: string): Molecule;
1941
+ static readMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
1186
1942
  static readSdfWithParams(text: string, params: SdfReadParams): Molecule;
1187
- static readSdf(text: string): Molecule;
1943
+ static readSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
1188
1944
  static readXyz(text: string): Molecule;
1189
1945
  removeHydrogensWithParams(params: RemoveHsParams): void;
1190
- removeHydrogens(): void;
1946
+ removeHydrogens(params?: RemoveHsParams | RemoveHsParamsOptions): void;
1191
1947
  sanitizeWithParams(params: SanitizeParams): Molecule;
1192
1948
  sanitizeWithParams_(params: SanitizeParams): void;
1193
- sanitize(): Molecule;
1194
- sanitize_(): void;
1949
+ sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
1950
+ sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
1195
1951
  /**
1196
1952
  * Returns SDF data-field names in their source order, including duplicates.
1197
1953
  */
@@ -1200,10 +1956,18 @@ export class Molecule {
1200
1956
  * Returns the first SDF data-field value with `name`, or an empty string.
1201
1957
  */
1202
1958
  sdfDataFieldOrEmpty(name: string): string;
1959
+ set2dCoordinatesWithParams(coordinates: number[][], params: Coordinate2DInputParams): void;
1960
+ set2dCoordinates(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): void;
1961
+ set3dCoordinatesWithParams(coordinates: number[][], params: Replace3DCoordinatesParams): void;
1962
+ set3dCoordinates(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): void;
1963
+ setAtomPositionWithParams(atom: number, position: [number, number, number], params: AtomPositionParams): void;
1964
+ setAtomPosition(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): void;
1203
1965
  /**
1204
1966
  * Set metadata in place; COW keeps other molecule copies unchanged.
1205
1967
  */
1206
1968
  setAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): void;
1969
+ setOnly3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): number;
1970
+ setOnly3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
1207
1971
  slogpVsa10(): number;
1208
1972
  slogpVsa11(): number;
1209
1973
  slogpVsa12(): number;
@@ -1235,44 +1999,75 @@ export class Molecule {
1235
1999
  substructMatchesCompiled(query: CompiledQuery): MatchResult[];
1236
2000
  substructMatchesWithParams(query: QueryGraph, params: SubstructMatchParams): MatchResult[];
1237
2001
  substructMatches(query: QueryGraph, params?: SubstructMatchParams | SubstructMatchOptions): MatchResult[];
2002
+ tetrahedralStereo(): TetrahedralStereo[];
2003
+ toBuilder(): MoleculeBuilder;
2004
+ toCxSmartsWithParams(params: SmartsWriteParams): string;
2005
+ toCxSmarts(params?: SmartsWriteParams | SmartsWriteParamsOptions): string;
2006
+ toCxSmilesWithParams(params: CxSmilesWriteParams): string;
2007
+ toCxSmiles(params?: CxSmilesWriteParams | CxSmilesWriteParamsOptions): string;
2008
+ toFragmentCxSmilesWithParams(params: FragmentCxSmilesWriteParams): string;
2009
+ toFragmentCxSmiles(atoms: number[], params?: FragmentCxSmilesWriteParams | FragmentCxSmilesWriteParamsOptions): string;
2010
+ toFragmentSmilesWithParams(params: FragmentSmilesWriteParams): string;
2011
+ toFragmentSmiles(atoms: number[], params?: FragmentSmilesWriteParams | FragmentSmilesWriteParamsOptions): string;
1238
2012
  toMolWithParams(params: MolBlockWriteParams): string;
1239
- toMol(): string;
2013
+ toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
2014
+ toRandomSmilesWithParams(count: number, seed: number, params: RandomSmilesWriteParams): string[];
2015
+ toRandomSmiles(count: number, seed: number, params?: RandomSmilesWriteParams | RandomSmilesWriteParamsOptions): string[];
1240
2016
  toSdf2dWithParams(params: MolBlockWriteParams): string;
1241
- toSdf2d(): string;
2017
+ toSdf2d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
1242
2018
  toSdf3dWithParams(params: MolBlockWriteParams): string;
1243
- toSdf3d(): string;
2019
+ toSdf3d(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
1244
2020
  toSdfWithParams(params: MolBlockWriteParams): string;
1245
- toSdf(): string;
1246
- toSmiles(): string;
2021
+ toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
2022
+ toSmartsWithParams(params: SmartsWriteParams): string;
2023
+ toSmarts(params?: SmartsWriteParams | SmartsWriteParamsOptions): string;
2024
+ toSmilesWithParams(params: SmilesWriteParams): string;
2025
+ toSmiles(params?: SmilesWriteParams | SmilesWriteParamsOptions): string;
1247
2026
  toXyzWithParams(params: XyzWriteParams): string;
1248
- toXyz(): string;
2027
+ toXyz(params?: XyzWriteParams | XyzWriteParamsOptions): string;
1249
2028
  topologicalTorsionIdsWithParams(torsion_atom_count: number): bigint[];
1250
2029
  topologicalTorsionIds(): bigint[];
1251
2030
  topologicalTorsionPathScore(path: number[] | Uint32Array, size: number, atom_codes?: number[] | Uint32Array | null): bigint;
2031
+ topology(): TopologyBlock;
1252
2032
  totalAtomCount(): number;
1253
2033
  tpsaWithParams(include_sulfur_phosphorus: boolean, force: boolean): number;
1254
2034
  tpsa(): number;
2035
+ with2dCoordinateBlockWithParams(coordinates: number[][], params: Coordinate2DInputParams): Molecule;
2036
+ with2dCoordinateBlock(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): Molecule;
2037
+ with3dCoordinatesWithParams(coordinates: number[][], params: Replace3DCoordinatesParams): Molecule;
2038
+ with3dCoordinates(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): Molecule;
2039
+ withAdded3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
2040
+ withAdded3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
1255
2041
  withAssignedAromaticityWithParams(params: AromaticityParams): Molecule;
1256
- withAssignedAromaticity(): Molecule;
2042
+ withAssignedAromaticity(params?: AromaticityParams | AromaticityParamsOptions): Molecule;
1257
2043
  withAssignedRadicals(): Molecule;
1258
2044
  withAssignedRingFamiliesWithParams(params: RingSearchParams): Molecule;
1259
- withAssignedRingFamilies(): Molecule;
2045
+ withAssignedRingFamilies(params?: RingSearchParams | RingSearchParamsOptions): Molecule;
1260
2046
  withAssignedRings(): Molecule;
1261
2047
  withAssignedValenceWithParams(params: ValenceParams): Molecule;
1262
- withAssignedValence(): Molecule;
2048
+ withAssignedValence(params?: ValenceParams | ValenceParamsOptions): Molecule;
1263
2049
  withAtomPairAtomCode(atom_id: number, branch_subtract?: number, include_chirality?: boolean, use_legacy_stereo_perception?: boolean): AtomPairAtomCodeResult;
2050
+ withAtomPositionWithParams(atom: number, position: [number, number, number], params: AtomPositionParams): Molecule;
2051
+ withAtomPosition(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): Molecule;
1264
2052
  /**
1265
2053
  * Return a new molecule; the receiver and its shared copies are unchanged.
1266
2054
  */
1267
2055
  withAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): Molecule;
2056
+ withChiralTagsFromStructureWithParams(params: StructureTagParams): Molecule;
2057
+ withChiralTagsFromStructure(params?: StructureTagParams | StructureTagParamsOptions): Molecule;
2058
+ withCipLabelsWithOptions(options: CipLabelOptions): Molecule;
2059
+ withCipLabels(options?: CipLabelOptions | CipLabelOptionsOptions): Molecule;
2060
+ withCleared3dConformers(): Molecule;
1268
2061
  withHydrogensWithParams(params: AddHsParams): Molecule;
1269
- withHydrogens(): Molecule;
2062
+ withHydrogens(params?: AddHsParams | AddHsParamsOptions): Molecule;
1270
2063
  withKekulizedBondsWithParams(params: KekulizeParams): Molecule;
1271
- withKekulizedBonds(): Molecule;
2064
+ withKekulizedBonds(params?: KekulizeParams | KekulizeParamsOptions): Molecule;
1272
2065
  /**
1273
2066
  * Returns a molecule with its name replaced.
1274
2067
  */
1275
2068
  withName(name: string): Molecule;
2069
+ withOnly3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): Molecule;
2070
+ withOnly3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): Molecule;
1276
2071
  /**
1277
2072
  * Returns a molecule with a string property replaced or inserted.
1278
2073
  */
@@ -1282,15 +2077,15 @@ export class Molecule {
1282
2077
  */
1283
2078
  withSdfDataField(key: string, value: string): Molecule;
1284
2079
  withoutHydrogensWithParams(params: RemoveHsParams): Molecule;
1285
- withoutHydrogens(): Molecule;
2080
+ withoutHydrogens(params?: RemoveHsParams | RemoveHsParamsOptions): Molecule;
1286
2081
  writeMolWithParams(path: string, params: MolBlockWriteParams): void;
1287
- writeMol(path: string): void;
2082
+ writeMol(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
1288
2083
  writeSdfFilesWithParams(directory: string, file_name: string | null, params: MolBlockWriteParams): string;
1289
- writeSdfFiles(directory: string, file_name: string | null): string;
2084
+ writeSdfFiles(directory: string, file_name: string | null, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
1290
2085
  writeSdfWithParams(path: string, params: MolBlockWriteParams): void;
1291
- writeSdf(path: string): void;
2086
+ writeSdf(path: string, params?: MolBlockWriteParams | MolBlockWriteParamsOptions): void;
1292
2087
  writeXyzWithParams(path: string, params: XyzWriteParams): void;
1293
- writeXyz(path: string): void;
2088
+ writeXyz(path: string, params?: XyzWriteParams | XyzWriteParamsOptions): void;
1294
2089
  }
1295
2090
 
1296
2091
  export class MoleculeBatch {
@@ -1300,33 +2095,35 @@ export class MoleculeBatch {
1300
2095
  errorMode(): BatchErrorMode;
1301
2096
  errors(): BatchError[];
1302
2097
  fingerprintAtomPairCountListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (SparseCountFingerprint32 | null)[];
1303
- fingerprintAtomPairCountList(): (SparseCountFingerprint32 | null)[];
2098
+ fingerprintAtomPairCountList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (SparseCountFingerprint32 | null)[];
1304
2099
  fingerprintAtomPairListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
1305
- fingerprintAtomPairList(): (Fingerprint | null)[];
2100
+ fingerprintAtomPairList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
1306
2101
  fingerprintAtomPairSparseBitsListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (SparseBitFingerprint | null)[];
1307
- fingerprintAtomPairSparseBitsList(): (SparseBitFingerprint | null)[];
2102
+ fingerprintAtomPairSparseBitsList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (SparseBitFingerprint | null)[];
1308
2103
  fingerprintAtomPairSparseCountListWithParams(options: AtomPairFingerprintParams, params: BatchQueryParams): (SparseCountFingerprint | null)[];
1309
- fingerprintAtomPairSparseCountList(): (SparseCountFingerprint | null)[];
2104
+ fingerprintAtomPairSparseCountList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (SparseCountFingerprint | null)[];
1310
2105
  fingerprintAtomPairWithOutputListWithParams(options: AtomPairFingerprintParams, collect_additional_output: boolean, params: BatchQueryParams): (BatchFingerprintOutput | null)[];
1311
- fingerprintAtomPairWithOutputList(): (BatchFingerprintOutput | null)[];
2106
+ fingerprintAtomPairWithOutputList(options?: AtomPairFingerprintParams | AtomPairFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (BatchFingerprintOutput | null)[];
1312
2107
  fingerprintLayeredListWithParams(options: LayeredFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
1313
- fingerprintLayeredList(): (Fingerprint | null)[];
2108
+ fingerprintLayeredList(options?: LayeredFingerprintParams | LayeredFingerprintOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
1314
2109
  fingerprintLayeredWithOutputListWithParams(options: LayeredFingerprintParams, params: BatchQueryParams): (LayeredFingerprintResult | null)[];
1315
- fingerprintLayeredWithOutputList(): (LayeredFingerprintResult | null)[];
2110
+ fingerprintLayeredWithOutputList(options?: LayeredFingerprintParams | LayeredFingerprintOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (LayeredFingerprintResult | null)[];
1316
2111
  fingerprintMorganListWithGeneratorParams(options: MorganParams, atom_invariants: MorganAtomInvariantsGenerator | null, bond_invariants: MorganBondInvariantsGenerator | null, call: MorganCallParams, params: BatchQueryParams): (Fingerprint | null)[];
1317
2112
  fingerprintMorganListWithParams(options: MorganFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
1318
- fingerprintMorganList(): (Fingerprint | null)[];
2113
+ fingerprintMorganList(options?: MorganFingerprintParams | MorganFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
1319
2114
  fingerprintMorganWithOutputListWithGeneratorParams(options: MorganParams, atom_invariants: MorganAtomInvariantsGenerator | null, bond_invariants: MorganBondInvariantsGenerator | null, call: MorganCallParams, collect_additional_output: boolean, params: BatchQueryParams): (BatchFingerprintOutput | null)[];
1320
2115
  fingerprintMorganWithOutputListWithParams(options: MorganFingerprintParams, collect_additional_output: boolean, params: BatchQueryParams): (BatchFingerprintOutput | null)[];
1321
- fingerprintMorganWithOutputList(): (BatchFingerprintOutput | null)[];
2116
+ fingerprintMorganWithOutputList(options?: MorganFingerprintParams | MorganFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (BatchFingerprintOutput | null)[];
1322
2117
  fingerprintPatternListWithParams(options: PatternFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
1323
- fingerprintPatternList(): (Fingerprint | null)[];
2118
+ fingerprintPatternList(options?: PatternFingerprintParams | PatternFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
2119
+ fingerprintTopologicalTorsionListWithParams(options: TopologicalTorsionFingerprintParams, params: BatchQueryParams): (Fingerprint | null)[];
2120
+ fingerprintTopologicalTorsionList(options?: TopologicalTorsionFingerprintParams | TopologicalTorsionFingerprintParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (Fingerprint | null)[];
1324
2121
  static fromDatasetIndices(dataset: SdfDataset, indices: number[] | Uint32Array, error_mode: BatchErrorMode): MoleculeBatch;
1325
2122
  static fromRecords(records: BatchRecord[], mode: BatchErrorMode): MoleculeBatch;
1326
2123
  static fromSdfRecordsWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null): MoleculeBatch;
1327
- static fromSdfRecords(text: string): MoleculeBatch;
2124
+ static fromSdfRecords(text: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
1328
2125
  static fromSmilesListWithParams(smiles: string[], parse: SmilesParseParams, params: BatchParams): MoleculeBatch;
1329
- static fromSmilesList(smiles: string[]): MoleculeBatch;
2126
+ static fromSmilesList(smiles: string[], parse?: SmilesParseParams | SmilesParseParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
1330
2127
  get(index: number): BatchRecord | null;
1331
2128
  invalidCount(): number;
1332
2129
  invalidMask(): boolean[];
@@ -1335,28 +2132,59 @@ export class MoleculeBatch {
1335
2132
  parallelJobs(): number | null;
1336
2133
  progressBar(): boolean | null;
1337
2134
  static readSdfWithParams(text: string, read: SdfReadParams, error_mode: BatchErrorMode, n_jobs: number | null, progress_bar: boolean): MoleculeBatch;
1338
- static readSdf(path: string): MoleculeBatch;
2135
+ static readSdf(path: string, read?: SdfReadParams | SdfReadParamsOptions): MoleculeBatch;
1339
2136
  records(): BatchRecord[];
1340
2137
  sanitizeWithParams(options: SanitizeParams, params: BatchParams): MoleculeBatch;
1341
- sanitize(): MoleculeBatch;
2138
+ sanitize(options?: SanitizeParams | SanitizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
1342
2139
  toList(): (Molecule | null)[];
1343
2140
  toSmilesListWithParams(options: SmilesWriteParams, params: BatchQueryParams): (string | null)[];
1344
- toSmilesList(): (string | null)[];
2141
+ toSmilesList(options?: SmilesWriteParams | SmilesWriteParamsOptions, params?: BatchQueryParams | BatchQueryParamsOptions): (string | null)[];
1345
2142
  validCount(): number;
1346
2143
  validMask(): boolean[];
1347
2144
  withHydrogensWithParams(options: AddHsParams, params: BatchParams): MoleculeBatch;
1348
- withHydrogens(): MoleculeBatch;
2145
+ withHydrogens(options?: AddHsParams | AddHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
1349
2146
  withKekulizedBondsWithParams(options: KekulizeParams, params: BatchParams): MoleculeBatch;
1350
- withKekulizedBonds(): MoleculeBatch;
2147
+ withKekulizedBonds(options?: KekulizeParams | KekulizeParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
1351
2148
  withParallelJobs(n_jobs: number | null): MoleculeBatch;
1352
2149
  withProgressBar(progress_bar: boolean | null): MoleculeBatch;
1353
2150
  withValidRecords(): MoleculeBatch;
1354
2151
  withoutHydrogensWithParams(options: RemoveHsParams, params: BatchParams): MoleculeBatch;
1355
- withoutHydrogens(): MoleculeBatch;
2152
+ withoutHydrogens(options?: RemoveHsParams | RemoveHsParamsOptions, params?: BatchParams | BatchParamsOptions): MoleculeBatch;
1356
2153
  writeSdfFilesWithParams(directory: string, params: BatchExportParams, filenames: (string | null)[] | null, report_path: string | null): BatchExportReport;
1357
- writeSdfFiles(path: string): BatchExportReport;
2154
+ writeSdfFiles(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
1358
2155
  writeSdfWithParams(path: string, params: BatchExportParams, report_path: string | null): BatchExportReport;
1359
- writeSdf(path: string): BatchExportReport;
2156
+ writeSdf(path: string, params?: BatchExportParams | BatchExportParamsOptions): BatchExportReport;
2157
+ }
2158
+
2159
+ export class MoleculeBuilder {
2160
+ free(): void;
2161
+ [Symbol.dispose](): void;
2162
+ add2dConformer(coordinates: number[][]): number;
2163
+ add3dConformer(coordinates: number[][]): number;
2164
+ addAtom(atom: AtomSpec): number;
2165
+ addBond(bond: BondSpec): number;
2166
+ addStereoGroup(group: StereoGroup): number;
2167
+ addSubstanceGroup(group: SubstanceGroup): number;
2168
+ atoms(): Atom[];
2169
+ bondBetweenAtoms(begin: number, end: number): number | null;
2170
+ bonds(): Bond[];
2171
+ build(): Molecule;
2172
+ coordinates(): CoordinateBlock;
2173
+ degree(atom: number): number;
2174
+ static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): MoleculeBuilder;
2175
+ neighborBonds(atom: number): number[];
2176
+ constructor();
2177
+ properties(): MoleculeProperties;
2178
+ removeBondBetweenAtoms(begin: number, end: number): boolean;
2179
+ set2dCoordinates(coordinates: number[][]): void;
2180
+ setAtomFormalCharge(atom: number, charge: number): void;
2181
+ setBondOrder(bond: number, order: BondOrder | string): void;
2182
+ stereoGroups(): StereoGroup[];
2183
+ substanceGroups(): SubstanceGroup[];
2184
+ withName(name: string): MoleculeBuilder;
2185
+ withProperties(properties: MoleculeProperties): MoleculeBuilder;
2186
+ withProperty(key: string, value: string): MoleculeBuilder;
2187
+ withSdfDataField(key: string, value: string): MoleculeBuilder;
1360
2188
  }
1361
2189
 
1362
2190
  export class MoleculeHashError {
@@ -1371,6 +2199,28 @@ export class MoleculeHashError {
1371
2199
  readonly message: string;
1372
2200
  }
1373
2201
 
2202
+ export class MoleculeOpSpec {
2203
+ private constructor();
2204
+ free(): void;
2205
+ [Symbol.dispose](): void;
2206
+ readonly access: { read: number; write: number };
2207
+ readonly autoRemap: number;
2208
+ readonly cipState: string;
2209
+ readonly derivedEffects: { recompute: number; preserve: number; invalidate: number; operationDefined: number };
2210
+ readonly domain: string;
2211
+ readonly implFn: string;
2212
+ readonly ioRoundtrip: boolean;
2213
+ readonly kind: string;
2214
+ readonly mayMutate: number;
2215
+ readonly method: string;
2216
+ readonly output: string;
2217
+ readonly parity: ParityPolicy;
2218
+ readonly requiresMapping: string;
2219
+ readonly resultType: string;
2220
+ readonly semanticPreconditions: number;
2221
+ readonly status: FunctionStatus;
2222
+ }
2223
+
1374
2224
  export class MoleculeProperties {
1375
2225
  private constructor();
1376
2226
  free(): void;
@@ -1397,9 +2247,9 @@ export class MorganBondInvariantsGenerator {
1397
2247
  free(): void;
1398
2248
  [Symbol.dispose](): void;
1399
2249
  constructor(use_bond_types?: boolean, include_chirality?: boolean);
1400
- includeChirality(): boolean;
1401
2250
  static new(use_bond_types?: boolean, include_chirality?: boolean): MorganBondInvariantsGenerator;
1402
- useBondTypes(): boolean;
2251
+ includeChirality: boolean;
2252
+ useBondTypes: boolean;
1403
2253
  }
1404
2254
 
1405
2255
  export class MorganCallParams {
@@ -1407,11 +2257,15 @@ export class MorganCallParams {
1407
2257
  [Symbol.dispose](): void;
1408
2258
  constructor(from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number);
1409
2259
  static new(from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number): MorganCallParams;
1410
- readonly conformerId: number;
1411
- readonly customAtomInvariants: number[] | null;
1412
- readonly customBondInvariants: number[] | null;
1413
- readonly fromAtoms: number[] | null;
1414
- readonly ignoreAtoms: number[] | null;
2260
+ conformerId: number;
2261
+ get customAtomInvariants(): number[] | null;
2262
+ set customAtomInvariants(value: number[] | Uint32Array | null);
2263
+ get customBondInvariants(): number[] | null;
2264
+ set customBondInvariants(value: number[] | Uint32Array | null);
2265
+ get fromAtoms(): number[] | null;
2266
+ set fromAtoms(value: number[] | Uint32Array | null);
2267
+ get ignoreAtoms(): number[] | null;
2268
+ set ignoreAtoms(value: number[] | Uint32Array | null);
1415
2269
  }
1416
2270
 
1417
2271
  export class MorganFingerprintGenerator {
@@ -1433,13 +2287,19 @@ export class MorganFingerprintParams {
1433
2287
  free(): void;
1434
2288
  [Symbol.dispose](): void;
1435
2289
  constructor(generator?: MorganParams | null, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, invariants?: MorganInvariants | null);
1436
- readonly conformerId: number;
1437
- readonly customAtomInvariants: number[] | null;
1438
- readonly customBondInvariants: number[] | null;
1439
- readonly fromAtoms: number[] | null;
1440
- readonly generator: MorganParams;
1441
- readonly ignoreAtoms: number[] | null;
1442
- readonly invariants: MorganInvariants;
2290
+ conformerId: number;
2291
+ get customAtomInvariants(): number[] | null;
2292
+ set customAtomInvariants(value: number[] | Uint32Array | null);
2293
+ get customBondInvariants(): number[] | null;
2294
+ set customBondInvariants(value: number[] | Uint32Array | null);
2295
+ get fromAtoms(): number[] | null;
2296
+ set fromAtoms(value: number[] | Uint32Array | null);
2297
+ get generator(): MorganParams;
2298
+ set generator(value: MorganParams | null);
2299
+ get ignoreAtoms(): number[] | null;
2300
+ set ignoreAtoms(value: number[] | Uint32Array | null);
2301
+ get invariants(): MorganInvariants;
2302
+ set invariants(value: MorganInvariants | null);
1443
2303
  }
1444
2304
 
1445
2305
  export class MorganInvariants {
@@ -1457,16 +2317,17 @@ export class MorganParams {
1457
2317
  constructor(radius?: number, include_chirality?: boolean, use_bond_types?: boolean, include_ring_membership?: boolean, only_nonzero_invariants?: boolean, include_redundant_environments?: boolean, fp_size?: number, count_simulation?: boolean, count_bounds?: number[] | Uint32Array | null, bits_per_feature?: number);
1458
2318
  toJson(): string;
1459
2319
  withJson(json: string): MorganParams;
1460
- readonly bitsPerFeature: number;
1461
- readonly countBounds: number[];
1462
- readonly countSimulation: boolean;
1463
- readonly fpSize: number;
1464
- readonly includeChirality: boolean;
1465
- readonly includeRedundantEnvironments: boolean;
1466
- readonly includeRingMembership: boolean;
1467
- readonly onlyNonzeroInvariants: boolean;
1468
- readonly radius: number;
1469
- readonly useBondTypes: boolean;
2320
+ bitsPerFeature: number;
2321
+ get countBounds(): number[];
2322
+ set countBounds(value: number[] | Uint32Array | null);
2323
+ countSimulation: boolean;
2324
+ fpSize: number;
2325
+ includeChirality: boolean;
2326
+ includeRedundantEnvironments: boolean;
2327
+ includeRingMembership: boolean;
2328
+ onlyNonzeroInvariants: boolean;
2329
+ radius: number;
2330
+ useBondTypes: boolean;
1470
2331
  }
1471
2332
 
1472
2333
  export class MorganReadError {
@@ -1503,6 +2364,40 @@ export class MorganSettings {
1503
2364
  radius: number;
1504
2365
  }
1505
2366
 
2367
+ export class OperationError {
2368
+ private constructor();
2369
+ free(): void;
2370
+ [Symbol.dispose](): void;
2371
+ readonly cause: Error | null;
2372
+ readonly domain: string;
2373
+ readonly kind: string;
2374
+ readonly message: string;
2375
+ }
2376
+
2377
+ export class OperationInvariantEntry {
2378
+ private constructor();
2379
+ free(): void;
2380
+ [Symbol.dispose](): void;
2381
+ readonly operation: MoleculeOpSpec;
2382
+ readonly profile: string;
2383
+ }
2384
+
2385
+ export class ParityMatrixEntry {
2386
+ private constructor();
2387
+ free(): void;
2388
+ [Symbol.dispose](): void;
2389
+ readonly feature: FeatureSpec;
2390
+ readonly operation: MoleculeOpSpec;
2391
+ readonly profile: string;
2392
+ readonly rdkitVersion: string | null;
2393
+ }
2394
+
2395
+ export enum ParityPolicy {
2396
+ NotApplicable = 0,
2397
+ RequiredWhenSupported = 1,
2398
+ RequiredNow = 2,
2399
+ }
2400
+
1506
2401
  export class PatternFingerprintError {
1507
2402
  private constructor();
1508
2403
  free(): void;
@@ -1517,8 +2412,83 @@ export class PatternFingerprintParams {
1517
2412
  free(): void;
1518
2413
  [Symbol.dispose](): void;
1519
2414
  constructor(n_bits?: number, tautomeric?: boolean);
1520
- readonly nBits: number;
1521
- readonly tautomeric: boolean;
2415
+ nBits: number;
2416
+ tautomeric: boolean;
2417
+ }
2418
+
2419
+ export class PotentialStereoCenter {
2420
+ private constructor();
2421
+ free(): void;
2422
+ [Symbol.dispose](): void;
2423
+ readonly index: number;
2424
+ readonly kind: string;
2425
+ }
2426
+
2427
+ export enum PotentialStereoDescriptor {
2428
+ None = 0,
2429
+ TetrahedralClockwise = 1,
2430
+ TetrahedralCounterclockwise = 2,
2431
+ BondCis = 3,
2432
+ BondTrans = 4,
2433
+ BondAtropCw = 5,
2434
+ BondAtropCcw = 6,
2435
+ }
2436
+
2437
+ export class PotentialStereoError {
2438
+ private constructor();
2439
+ free(): void;
2440
+ [Symbol.dispose](): void;
2441
+ readonly cause: Error | null;
2442
+ readonly domain: string;
2443
+ readonly kind: string;
2444
+ readonly message: string;
2445
+ }
2446
+
2447
+ export class PotentialStereoInfo {
2448
+ private constructor();
2449
+ free(): void;
2450
+ [Symbol.dispose](): void;
2451
+ readonly centeredOn: PotentialStereoCenter;
2452
+ readonly controllingAtoms: Array<number | null>;
2453
+ readonly descriptor: PotentialStereoDescriptor;
2454
+ readonly permutation: number;
2455
+ readonly specified: PotentialStereoSpecified;
2456
+ readonly stereoType: PotentialStereoType;
2457
+ }
2458
+
2459
+ export class PotentialStereoParams {
2460
+ free(): void;
2461
+ [Symbol.dispose](): void;
2462
+ constructor(clean?: boolean, flag_possible?: boolean, allow_nontetrahedral?: boolean);
2463
+ allowNontetrahedral: boolean;
2464
+ clean: boolean;
2465
+ flagPossible: boolean;
2466
+ }
2467
+
2468
+ export class PotentialStereoResult {
2469
+ private constructor();
2470
+ free(): void;
2471
+ [Symbol.dispose](): void;
2472
+ readonly atomRanks: number[];
2473
+ readonly cleanedMolecule: Molecule | null;
2474
+ readonly ringRelations: RingStereoRelation[];
2475
+ readonly stereo: PotentialStereoInfo[];
2476
+ }
2477
+
2478
+ export enum PotentialStereoSpecified {
2479
+ Unspecified = 0,
2480
+ Specified = 1,
2481
+ Unknown = 2,
2482
+ }
2483
+
2484
+ export enum PotentialStereoType {
2485
+ AtomTetrahedral = 0,
2486
+ AtomSquarePlanar = 1,
2487
+ AtomTrigonalBipyramidal = 2,
2488
+ AtomOctahedral = 3,
2489
+ BondDouble = 4,
2490
+ BondCumuleneEven = 5,
2491
+ BondAtropisomer = 6,
1522
2492
  }
1523
2493
 
1524
2494
  export class PropertyStringError {
@@ -1600,41 +2570,67 @@ export class QueryGraph {
1600
2570
  free(): void;
1601
2571
  [Symbol.dispose](): void;
1602
2572
  static fromSmartsWithParams(text: string, params: SmartsParseParams): QueryGraph;
1603
- static fromSmarts(text: string): QueryGraph;
2573
+ static fromSmarts(text: string, params?: SmartsParseParams | SmartsParseParamsOptions): QueryGraph;
1604
2574
  name(): string | null;
1605
2575
  numAtoms(): number;
1606
2576
  numBonds(): number;
1607
2577
  }
1608
2578
 
2579
+ export class RandomSmilesWriteParams {
2580
+ free(): void;
2581
+ [Symbol.dispose](): void;
2582
+ constructor(isomeric_smiles?: boolean, kekule?: boolean, all_bonds_explicit?: boolean, all_hydrogens_explicit?: boolean);
2583
+ allBondsExplicit: boolean;
2584
+ allHydrogensExplicit: boolean;
2585
+ isomericSmiles: boolean;
2586
+ kekule: boolean;
2587
+ }
2588
+
1609
2589
  export class RemoveHsParams {
1610
2590
  free(): void;
1611
2591
  [Symbol.dispose](): void;
1612
2592
  constructor(remove_degree_zero?: boolean, remove_higher_degrees?: boolean, remove_only_h_neighbors?: boolean, remove_isotopes?: boolean, remove_and_track_isotopes?: boolean, remove_dummy_neighbors?: boolean, remove_defining_bond_stereo?: boolean, remove_with_wedged_bond?: boolean, remove_with_query?: boolean, remove_mapped?: boolean, remove_in_sgroups?: boolean, show_warnings?: boolean, remove_nonimplicit?: boolean, update_explicit_count?: boolean, remove_hydrides?: boolean, remove_nontetrahedral_neighbors?: boolean, sanitize?: boolean);
1613
- readonly removeAndTrackIsotopes: boolean;
1614
- readonly removeDefiningBondStereo: boolean;
1615
- readonly removeDegreeZero: boolean;
1616
- readonly removeDummyNeighbors: boolean;
1617
- readonly removeHigherDegrees: boolean;
1618
- readonly removeHydrides: boolean;
1619
- readonly removeInSgroups: boolean;
1620
- readonly removeIsotopes: boolean;
1621
- readonly removeMapped: boolean;
1622
- readonly removeNonimplicit: boolean;
1623
- readonly removeNontetrahedralNeighbors: boolean;
1624
- readonly removeOnlyHNeighbors: boolean;
1625
- readonly removeWithQuery: boolean;
1626
- readonly removeWithWedgedBond: boolean;
1627
- readonly sanitize: boolean;
1628
- readonly showWarnings: boolean;
1629
- readonly updateExplicitCount: boolean;
2593
+ removeAndTrackIsotopes: boolean;
2594
+ removeDefiningBondStereo: boolean;
2595
+ removeDegreeZero: boolean;
2596
+ removeDummyNeighbors: boolean;
2597
+ removeHigherDegrees: boolean;
2598
+ removeHydrides: boolean;
2599
+ removeInSgroups: boolean;
2600
+ removeIsotopes: boolean;
2601
+ removeMapped: boolean;
2602
+ removeNonimplicit: boolean;
2603
+ removeNontetrahedralNeighbors: boolean;
2604
+ removeOnlyHNeighbors: boolean;
2605
+ removeWithQuery: boolean;
2606
+ removeWithWedgedBond: boolean;
2607
+ sanitize: boolean;
2608
+ showWarnings: boolean;
2609
+ updateExplicitCount: boolean;
2610
+ }
2611
+
2612
+ export class Replace3DCoordinatesParams {
2613
+ free(): void;
2614
+ [Symbol.dispose](): void;
2615
+ constructor(conformer_id?: number);
2616
+ conformerId: number;
1630
2617
  }
1631
2618
 
1632
2619
  export class RingSearchParams {
1633
2620
  free(): void;
1634
2621
  [Symbol.dispose](): void;
1635
2622
  constructor(include_dative_bonds?: boolean, include_hydrogen_bonds?: boolean);
1636
- readonly includeDativeBonds: boolean;
1637
- readonly includeHydrogenBonds: boolean;
2623
+ includeDativeBonds: boolean;
2624
+ includeHydrogenBonds: boolean;
2625
+ }
2626
+
2627
+ export class RingStereoRelation {
2628
+ private constructor();
2629
+ free(): void;
2630
+ [Symbol.dispose](): void;
2631
+ readonly atom: number;
2632
+ readonly other: number;
2633
+ readonly sameOrientation: boolean;
1638
2634
  }
1639
2635
 
1640
2636
  export enum RotatableBondsOptions {
@@ -1711,7 +2707,8 @@ export class SanitizeParams {
1711
2707
  free(): void;
1712
2708
  [Symbol.dispose](): void;
1713
2709
  constructor(operations?: SanitizeOperations | null);
1714
- readonly operations: SanitizeOperations;
2710
+ get operations(): SanitizeOperations;
2711
+ set operations(value: SanitizeOperations | null);
1715
2712
  }
1716
2713
 
1717
2714
  export enum SanitizeStage {
@@ -1754,11 +2751,11 @@ export class SdfDataset {
1754
2751
  len(): number;
1755
2752
  metadata(index: number): SdfRecordMetadata | null;
1756
2753
  static openWithParams(path: string, params: SdfReadParams): SdfDataset;
1757
- static open(path: string): SdfDataset;
2754
+ static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfDataset;
1758
2755
  path(): string;
1759
2756
  recordText(index: number): string;
1760
2757
  recordWithParams(index: number, params: SdfReadParams): SdfRecord;
1761
- record(index: number): SdfRecord;
2758
+ record(index: number, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
1762
2759
  }
1763
2760
 
1764
2761
  export class SdfDatasetIterator {
@@ -1808,16 +2805,30 @@ export enum SdfPropertyListTarget {
1808
2805
  Bond = 1,
1809
2806
  }
1810
2807
 
2808
+ /**
2809
+ * Typed snapshot of the concrete SDF reader failure and its source chain.
2810
+ */
2811
+ export class SdfReadError {
2812
+ private constructor();
2813
+ free(): void;
2814
+ [Symbol.dispose](): void;
2815
+ readonly cause: Error | null;
2816
+ readonly context: Readonly<Record<string, string | number | bigint>>;
2817
+ readonly domain: string;
2818
+ readonly kind: string;
2819
+ readonly message: string;
2820
+ }
2821
+
1811
2822
  export class SdfReadParams {
1812
2823
  free(): void;
1813
2824
  [Symbol.dispose](): void;
1814
2825
  constructor(sanitize?: boolean, remove_hs?: boolean, strict_parsing?: boolean, expand_attachment_points?: boolean, process_property_lists?: boolean, coordinate_mode?: SdfCoordinateMode);
1815
- readonly coordinateMode: SdfCoordinateMode;
1816
- readonly expandAttachmentPoints: boolean;
1817
- readonly processPropertyLists: boolean;
1818
- readonly removeHs: boolean;
1819
- readonly sanitize: boolean;
1820
- readonly strictParsing: boolean;
2826
+ coordinateMode: SdfCoordinateMode;
2827
+ expandAttachmentPoints: boolean;
2828
+ processPropertyLists: boolean;
2829
+ removeHs: boolean;
2830
+ sanitize: boolean;
2831
+ strictParsing: boolean;
1821
2832
  }
1822
2833
 
1823
2834
  export class SdfReader {
@@ -1826,7 +2837,7 @@ export class SdfReader {
1826
2837
  [Symbol.dispose](): void;
1827
2838
  batches(size?: number, error_mode?: BatchErrorMode, n_jobs?: number | null): SdfReaderBatchIterator & IterableIterator<MoleculeBatch>;
1828
2839
  static openWithParams(path: string, params: SdfReadParams): SdfReader;
1829
- static open(path: string): SdfReader;
2840
+ static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfReader;
1830
2841
  params(): SdfReadParams;
1831
2842
  path(): string;
1832
2843
  }
@@ -1847,7 +2858,7 @@ export class SdfRecord {
1847
2858
  dataFields(): [string, string][];
1848
2859
  static fromQueryGraph(query: QueryGraph, properties: MoleculeProperties): SdfRecord;
1849
2860
  static fromSdfWithParams(text: string, params: SdfReadParams): SdfRecord;
1850
- static fromSdf(text: string): SdfRecord;
2861
+ static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecord;
1851
2862
  graph(): SdfGraph;
1852
2863
  index(): number;
1853
2864
  molecule(): Molecule;
@@ -1857,9 +2868,9 @@ export class SdfRecord {
1857
2868
  substanceGroups(): SubstanceGroup[];
1858
2869
  title(): string | null;
1859
2870
  toMolWithParams(params: MolBlockWriteParams): string;
1860
- toMol(): string;
2871
+ toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
1861
2872
  toSdfWithParams(params: MolBlockWriteParams): string;
1862
- toSdf(): string;
2873
+ toSdf(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
1863
2874
  }
1864
2875
 
1865
2876
  export class SdfRecordMetadata {
@@ -1884,7 +2895,7 @@ export class SdfRecordStream {
1884
2895
  linesConsumed(): number;
1885
2896
  nextRecord(): SdfRecord | null;
1886
2897
  static openWithParams(path: string, params: SdfReadParams): SdfRecordStream;
1887
- static open(path: string): SdfRecordStream;
2898
+ static open(path: string, params?: SdfReadParams | SdfReadParamsOptions): SdfRecordStream;
1888
2899
  recordsConsumed(): number;
1889
2900
  }
1890
2901
 
@@ -1912,13 +2923,14 @@ export class SmartsParseParams {
1912
2923
  free(): void;
1913
2924
  [Symbol.dispose](): void;
1914
2925
  constructor(allow_cxsmiles?: boolean, strict_cxsmiles?: boolean, parse_name?: boolean, merge_hs?: boolean, skip_cleanup?: boolean, debug_parse?: boolean, replacements?: Map<string, string> | Record<string, string> | null);
1915
- readonly allowCxsmiles: boolean;
1916
- readonly debugParse: boolean;
1917
- readonly mergeHs: boolean;
1918
- readonly parseName: boolean;
1919
- readonly replacements: Map<string, string>;
1920
- readonly skipCleanup: boolean;
1921
- readonly strictCxsmiles: boolean;
2926
+ allowCxsmiles: boolean;
2927
+ debugParse: boolean;
2928
+ mergeHs: boolean;
2929
+ parseName: boolean;
2930
+ get replacements(): Map<string, string>;
2931
+ set replacements(value: Map<string, string> | Record<string, string> | null);
2932
+ skipCleanup: boolean;
2933
+ strictCxsmiles: boolean;
1922
2934
  }
1923
2935
 
1924
2936
  export class SmartsWriteError {
@@ -1935,10 +2947,10 @@ export class SmartsWriteParams {
1935
2947
  free(): void;
1936
2948
  [Symbol.dispose](): void;
1937
2949
  constructor(include_atom_maps?: boolean, isomeric_smiles?: boolean, include_dative_bonds?: boolean, rooted_at_atom?: number | null);
1938
- readonly includeAtomMaps: boolean;
1939
- readonly includeDativeBonds: boolean;
1940
- readonly isomericSmiles: boolean;
1941
- readonly rootedAtAtom: number | null;
2950
+ includeAtomMaps: boolean;
2951
+ includeDativeBonds: boolean;
2952
+ isomericSmiles: boolean;
2953
+ rootedAtAtom: number | null;
1942
2954
  }
1943
2955
 
1944
2956
  export class SmilesError {
@@ -1955,14 +2967,30 @@ export class SmilesParseParams {
1955
2967
  free(): void;
1956
2968
  [Symbol.dispose](): void;
1957
2969
  constructor(sanitize?: boolean, allow_cxsmiles?: boolean, strict_cxsmiles?: boolean, parse_name?: boolean, remove_hs?: boolean, skip_cleanup?: boolean, debug_parse?: boolean, replacements?: Map<string, string> | Record<string, string> | null);
1958
- readonly allowCxsmiles: boolean;
1959
- readonly debugParse: boolean;
1960
- readonly parseName: boolean;
1961
- readonly removeHs: boolean;
1962
- readonly replacements: Map<string, string>;
1963
- readonly sanitize: boolean;
1964
- readonly skipCleanup: boolean;
1965
- readonly strictCxsmiles: boolean;
2970
+ allowCxsmiles: boolean;
2971
+ debugParse: boolean;
2972
+ parseName: boolean;
2973
+ removeHs: boolean;
2974
+ get replacements(): Map<string, string>;
2975
+ set replacements(value: Map<string, string> | Record<string, string> | null);
2976
+ sanitize: boolean;
2977
+ skipCleanup: boolean;
2978
+ strictCxsmiles: boolean;
2979
+ }
2980
+
2981
+ export class SmilesStereoError {
2982
+ private constructor();
2983
+ free(): void;
2984
+ [Symbol.dispose](): void;
2985
+ readonly actual: number | null;
2986
+ readonly cause: Error | null;
2987
+ readonly dimension: string | null;
2988
+ readonly domain: string;
2989
+ readonly expected: number | null;
2990
+ readonly field: string | null;
2991
+ readonly id: number | null;
2992
+ readonly kind: string;
2993
+ readonly message: string;
1966
2994
  }
1967
2995
 
1968
2996
  export class SmilesWriteError {
@@ -1979,15 +3007,15 @@ export class SmilesWriteParams {
1979
3007
  free(): void;
1980
3008
  [Symbol.dispose](): void;
1981
3009
  constructor(isomeric_smiles?: boolean, kekule?: boolean, canonical?: boolean, clean_stereo?: boolean, rooted_at_atom?: number | null, all_bonds_explicit?: boolean, all_hydrogens_explicit?: boolean, include_dative_bonds?: boolean, ignore_atom_map_numbers?: boolean);
1982
- readonly allBondsExplicit: boolean;
1983
- readonly allHydrogensExplicit: boolean;
1984
- readonly canonical: boolean;
1985
- readonly cleanStereo: boolean;
1986
- readonly ignoreAtomMapNumbers: boolean;
1987
- readonly includeDativeBonds: boolean;
1988
- readonly isomericSmiles: boolean;
1989
- readonly kekule: boolean;
1990
- readonly rootedAtAtom: number | null;
3010
+ allBondsExplicit: boolean;
3011
+ allHydrogensExplicit: boolean;
3012
+ canonical: boolean;
3013
+ cleanStereo: boolean;
3014
+ ignoreAtomMapNumbers: boolean;
3015
+ includeDativeBonds: boolean;
3016
+ isomericSmiles: boolean;
3017
+ kekule: boolean;
3018
+ rootedAtAtom: number | null;
1991
3019
  }
1992
3020
 
1993
3021
  export class SparseBitFingerprint {
@@ -2038,6 +3066,31 @@ export class SparseCountFingerprint32 {
2038
3066
  withSubtracted(other: SparseCountFingerprint32): SparseCountFingerprint32;
2039
3067
  }
2040
3068
 
3069
+ export class StereoError {
3070
+ private constructor();
3071
+ free(): void;
3072
+ [Symbol.dispose](): void;
3073
+ readonly cause: Error | null;
3074
+ readonly domain: string;
3075
+ readonly kind: string;
3076
+ readonly message: string;
3077
+ }
3078
+
3079
+ export class StereoGroup {
3080
+ free(): void;
3081
+ [Symbol.dispose](): void;
3082
+ atoms(): number[];
3083
+ bonds(): number[];
3084
+ kind(): StereoGroupKind;
3085
+ constructor(kind: StereoGroupKind | string, atoms: number[], bonds?: number[]);
3086
+ }
3087
+
3088
+ export enum StereoGroupKind {
3089
+ Absolute = 0,
3090
+ Or = 1,
3091
+ And = 2,
3092
+ }
3093
+
2041
3094
  export class StereoReadError {
2042
3095
  private constructor();
2043
3096
  free(): void;
@@ -2048,6 +3101,14 @@ export class StereoReadError {
2048
3101
  readonly message: string;
2049
3102
  }
2050
3103
 
3104
+ export class StructureTagParams {
3105
+ free(): void;
3106
+ [Symbol.dispose](): void;
3107
+ constructor(conformer_id?: number, replace_existing_tags?: boolean);
3108
+ conformerId: number;
3109
+ replaceExistingTags: boolean;
3110
+ }
3111
+
2051
3112
  export class SubstanceGroup {
2052
3113
  private constructor();
2053
3114
  free(): void;
@@ -2107,23 +3168,74 @@ export class SubstructMatchError {
2107
3168
  export class SubstructMatchParams {
2108
3169
  free(): void;
2109
3170
  [Symbol.dispose](): void;
2110
- constructor(max_matches?: number, uniquify?: boolean, use_chirality?: boolean, use_enhanced_stereo?: boolean, specified_stereo_query_matches_unspecified?: boolean, use_query_query_matches?: boolean, recursion_possible?: boolean, max_recursive_matches?: number, num_threads?: number, aromatic_matches_conjugated?: boolean, aromatic_matches_single_or_double?: boolean, atom_properties?: string[] | null, bond_properties?: string[] | null, extra_atom_check_overrides_default_check?: boolean, extra_bond_check_overrides_default_check?: boolean, use_generic_matchers?: boolean);
2111
- readonly aromaticMatchesConjugated: boolean;
2112
- readonly aromaticMatchesSingleOrDouble: boolean;
2113
- readonly atomProperties: string[];
2114
- readonly bondProperties: string[];
2115
- readonly extraAtomCheckOverridesDefaultCheck: boolean;
2116
- readonly extraBondCheckOverridesDefaultCheck: boolean;
2117
- readonly maxMatches: number;
2118
- readonly maxRecursiveMatches: number;
2119
- readonly numThreads: number;
2120
- readonly recursionPossible: boolean;
2121
- readonly specifiedStereoQueryMatchesUnspecified: boolean;
2122
- readonly uniquify: boolean;
2123
- readonly useChirality: boolean;
2124
- readonly useEnhancedStereo: boolean;
2125
- readonly useGenericMatchers: boolean;
2126
- readonly useQueryQueryMatches: boolean;
3171
+ constructor(max_matches?: number, uniquify?: boolean, use_chirality?: boolean, use_enhanced_stereo?: boolean, specified_stereo_query_matches_unspecified?: boolean, use_query_query_matches?: boolean, recursion_possible?: boolean, max_recursive_matches?: number, num_threads?: number, aromatic_matches_conjugated?: boolean, aromatic_matches_single_or_double?: boolean, atom_properties?: string[] | null, bond_properties?: string[] | null, extra_atom_check_overrides_default_check?: boolean, extra_bond_check_overrides_default_check?: boolean, use_generic_matchers?: boolean, final_match?: ((target: Molecule, atoms: number[]) => boolean) | null, atom_match?: ((query: QueryAtom, target: Atom) => boolean) | null, bond_match?: ((query: Bond, target: Bond) => boolean) | null);
3172
+ aromaticMatchesConjugated: boolean;
3173
+ aromaticMatchesSingleOrDouble: boolean;
3174
+ atomMatch: ((query: QueryAtom, target: Atom) => boolean) | null;
3175
+ get atomProperties(): string[];
3176
+ set atomProperties(value: string[] | null);
3177
+ bondMatch: ((query: Bond, target: Bond) => boolean) | null;
3178
+ get bondProperties(): string[];
3179
+ set bondProperties(value: string[] | null);
3180
+ extraAtomCheckOverridesDefaultCheck: boolean;
3181
+ extraBondCheckOverridesDefaultCheck: boolean;
3182
+ finalMatch: ((target: Molecule, atoms: number[]) => boolean) | null;
3183
+ maxMatches: number;
3184
+ maxRecursiveMatches: number;
3185
+ numThreads: number;
3186
+ recursionPossible: boolean;
3187
+ specifiedStereoQueryMatchesUnspecified: boolean;
3188
+ uniquify: boolean;
3189
+ useChirality: boolean;
3190
+ useEnhancedStereo: boolean;
3191
+ useGenericMatchers: boolean;
3192
+ useQueryQueryMatches: boolean;
3193
+ }
3194
+
3195
+ export class SupportMatrixEntry {
3196
+ private constructor();
3197
+ free(): void;
3198
+ [Symbol.dispose](): void;
3199
+ readonly feature: FeatureSpec;
3200
+ readonly operation: MoleculeOpSpec | null;
3201
+ }
3202
+
3203
+ export class TemplateAttachment {
3204
+ free(): void;
3205
+ [Symbol.dispose](): void;
3206
+ label(): string;
3207
+ constructor(target: number, label: string);
3208
+ target(): number;
3209
+ }
3210
+
3211
+ export class TemplateAttachmentOrder {
3212
+ free(): void;
3213
+ [Symbol.dispose](): void;
3214
+ entries(): TemplateAttachment[];
3215
+ constructor(entries: TemplateAttachment[]);
3216
+ }
3217
+
3218
+ export class TemplateAttachmentOrderError {
3219
+ private constructor();
3220
+ free(): void;
3221
+ [Symbol.dispose](): void;
3222
+ readonly atomCount: number | null;
3223
+ readonly duplicatePosition: number | null;
3224
+ readonly firstPosition: number | null;
3225
+ readonly kind: string;
3226
+ readonly label: string | null;
3227
+ readonly mappingLen: number | null;
3228
+ readonly message: string;
3229
+ readonly position: number | null;
3230
+ readonly target: number | null;
3231
+ }
3232
+
3233
+ export class TetrahedralStereo {
3234
+ private constructor();
3235
+ free(): void;
3236
+ [Symbol.dispose](): void;
3237
+ readonly center: number;
3238
+ readonly ligands: LigandRef[];
2127
3239
  }
2128
3240
 
2129
3241
  export class TopologicalFingerprintError {
@@ -2150,25 +3262,27 @@ export class TopologicalFingerprintOutputRequest {
2150
3262
  free(): void;
2151
3263
  [Symbol.dispose](): void;
2152
3264
  constructor(atom_bits?: boolean, bit_info?: boolean);
2153
- readonly atomBits: boolean;
2154
- readonly bitInfo: boolean;
3265
+ atomBits: boolean;
3266
+ bitInfo: boolean;
2155
3267
  }
2156
3268
 
2157
3269
  export class TopologicalFingerprintParams {
2158
3270
  free(): void;
2159
3271
  [Symbol.dispose](): void;
2160
3272
  constructor(min_path?: number, max_path?: number, fp_size?: number, num_bits_per_feature?: number, use_hs?: boolean, target_density?: number, min_size?: number, branched_paths?: boolean, use_bond_order?: boolean, atom_invariants?: number[] | Uint32Array | null, from_atoms?: number[] | Uint32Array | null);
2161
- readonly atomInvariants: number[] | null;
2162
- readonly branchedPaths: boolean;
2163
- readonly fpSize: number;
2164
- readonly fromAtoms: number[] | null;
2165
- readonly maxPath: number;
2166
- readonly minPath: number;
2167
- readonly minSize: number;
2168
- readonly numBitsPerFeature: number;
2169
- readonly targetDensity: number;
2170
- readonly useBondOrder: boolean;
2171
- readonly useHs: boolean;
3273
+ get atomInvariants(): number[] | null;
3274
+ set atomInvariants(value: number[] | Uint32Array | null);
3275
+ branchedPaths: boolean;
3276
+ fpSize: number;
3277
+ get fromAtoms(): number[] | null;
3278
+ set fromAtoms(value: number[] | Uint32Array | null);
3279
+ maxPath: number;
3280
+ minPath: number;
3281
+ minSize: number;
3282
+ numBitsPerFeature: number;
3283
+ targetDensity: number;
3284
+ useBondOrder: boolean;
3285
+ useHs: boolean;
2172
3286
  }
2173
3287
 
2174
3288
  export class TopologicalFingerprintResult {
@@ -2184,12 +3298,16 @@ export class TopologicalTorsionCallParams {
2184
3298
  free(): void;
2185
3299
  [Symbol.dispose](): void;
2186
3300
  constructor(from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, use_legacy_stereo_perception?: boolean);
2187
- readonly conformerId: number;
2188
- readonly customAtomInvariants: number[] | null;
2189
- readonly customBondInvariants: number[] | null;
2190
- readonly fromAtoms: number[] | null;
2191
- readonly ignoreAtoms: number[] | null;
2192
- readonly useLegacyStereoPerception: boolean;
3301
+ conformerId: number;
3302
+ get customAtomInvariants(): number[] | null;
3303
+ set customAtomInvariants(value: number[] | Uint32Array | null);
3304
+ get customBondInvariants(): number[] | null;
3305
+ set customBondInvariants(value: number[] | Uint32Array | null);
3306
+ get fromAtoms(): number[] | null;
3307
+ set fromAtoms(value: number[] | Uint32Array | null);
3308
+ get ignoreAtoms(): number[] | null;
3309
+ set ignoreAtoms(value: number[] | Uint32Array | null);
3310
+ useLegacyStereoPerception: boolean;
2193
3311
  }
2194
3312
 
2195
3313
  export class TopologicalTorsionFingerprintGenerator {
@@ -2211,14 +3329,19 @@ export class TopologicalTorsionFingerprintParams {
2211
3329
  free(): void;
2212
3330
  [Symbol.dispose](): void;
2213
3331
  constructor(generator?: TopologicalTorsionParams | null, from_atoms?: number[] | Uint32Array | null, ignore_atoms?: number[] | Uint32Array | null, custom_atom_invariants?: number[] | Uint32Array | null, custom_bond_invariants?: number[] | Uint32Array | null, conformer_id?: number, atom_invariants_generator?: AtomPairAtomInvariantsGenerator | null, use_legacy_stereo_perception?: boolean);
2214
- readonly atomInvariantsGenerator: AtomPairAtomInvariantsGenerator | null;
2215
- readonly conformerId: number;
2216
- readonly customAtomInvariants: number[] | null;
2217
- readonly customBondInvariants: number[] | null;
2218
- readonly fromAtoms: number[] | null;
2219
- readonly generator: TopologicalTorsionParams;
2220
- readonly ignoreAtoms: number[] | null;
2221
- readonly useLegacyStereoPerception: boolean;
3332
+ atomInvariantsGenerator: AtomPairAtomInvariantsGenerator | null;
3333
+ conformerId: number;
3334
+ get customAtomInvariants(): number[] | null;
3335
+ set customAtomInvariants(value: number[] | Uint32Array | null);
3336
+ get customBondInvariants(): number[] | null;
3337
+ set customBondInvariants(value: number[] | Uint32Array | null);
3338
+ get fromAtoms(): number[] | null;
3339
+ set fromAtoms(value: number[] | Uint32Array | null);
3340
+ get generator(): TopologicalTorsionParams;
3341
+ set generator(value: TopologicalTorsionParams | null);
3342
+ get ignoreAtoms(): number[] | null;
3343
+ set ignoreAtoms(value: number[] | Uint32Array | null);
3344
+ useLegacyStereoPerception: boolean;
2222
3345
  }
2223
3346
 
2224
3347
  export class TopologicalTorsionParams {
@@ -2228,13 +3351,14 @@ export class TopologicalTorsionParams {
2228
3351
  infoString(): string;
2229
3352
  toJson(): string;
2230
3353
  withJson(json: string): TopologicalTorsionParams;
2231
- readonly bitsPerFeature: number;
2232
- readonly countBounds: number[];
2233
- readonly countSimulation: boolean;
2234
- readonly fpSize: number;
2235
- readonly includeChirality: boolean;
2236
- readonly onlyShortestPaths: boolean;
2237
- readonly torsionAtomCount: number;
3354
+ bitsPerFeature: number;
3355
+ get countBounds(): number[];
3356
+ set countBounds(value: number[] | Uint32Array | null);
3357
+ countSimulation: boolean;
3358
+ fpSize: number;
3359
+ includeChirality: boolean;
3360
+ onlyShortestPaths: boolean;
3361
+ torsionAtomCount: number;
2238
3362
  }
2239
3363
 
2240
3364
  export class TopologicalTorsionPathScoreError {
@@ -2285,6 +3409,26 @@ export class TopologicalTorsionSettings {
2285
3409
  torsionAtomCount: number;
2286
3410
  }
2287
3411
 
3412
+ export class TopologyBlock {
3413
+ private constructor();
3414
+ free(): void;
3415
+ [Symbol.dispose](): void;
3416
+ readonly atoms: Atom[];
3417
+ readonly bonds: Bond[];
3418
+ readonly stereoGroups: StereoGroup[];
3419
+ readonly substanceGroups: SubstanceGroup[];
3420
+ }
3421
+
3422
+ export class TransformError {
3423
+ private constructor();
3424
+ free(): void;
3425
+ [Symbol.dispose](): void;
3426
+ readonly cause: Error | null;
3427
+ readonly domain: string;
3428
+ readonly kind: string;
3429
+ readonly message: string;
3430
+ }
3431
+
2288
3432
  export class ValenceError {
2289
3433
  private constructor();
2290
3434
  free(): void;
@@ -2323,8 +3467,8 @@ export class ValenceParams {
2323
3467
  free(): void;
2324
3468
  [Symbol.dispose](): void;
2325
3469
  constructor(model?: ValenceModel, strict?: boolean);
2326
- readonly model: ValenceModel;
2327
- readonly strict: boolean;
3470
+ model: ValenceModel;
3471
+ strict: boolean;
2328
3472
  }
2329
3473
 
2330
3474
  export class XyzReadError {
@@ -2354,8 +3498,8 @@ export class XyzWriteParams {
2354
3498
  free(): void;
2355
3499
  [Symbol.dispose](): void;
2356
3500
  constructor(conformer_id?: number | null, precision?: number);
2357
- readonly conformerId: number | null;
2358
- readonly precision: number;
3501
+ conformerId: number | null;
3502
+ precision: number;
2359
3503
  }
2360
3504
 
2361
3505
  export function compileQuery(query: QueryGraph): CompiledQuery;
@@ -2364,11 +3508,15 @@ export function elementInfo(element: Element): ElementInfo;
2364
3508
 
2365
3509
  export function explainPathScore(score: bigint, size?: number): [string, number, number][];
2366
3510
 
3511
+ export function featureSpec(name: string): FeatureSpec | null;
3512
+
3513
+ export function featureSpecs(): FeatureSpecIter;
3514
+
2367
3515
  export function fingerprintLayeredQueryWithOutputWithParams(query: QueryGraph, params: LayeredFingerprintParams): LayeredFingerprintResult;
2368
3516
 
2369
3517
  export function fingerprintLayeredQueryWithParams(query: QueryGraph, params: LayeredFingerprintParams): Fingerprint;
2370
3518
 
2371
- export function fingerprintPatternQuery(query: QueryGraph): Fingerprint;
3519
+ export function fingerprintPatternQuery(query: QueryGraph, params?: PatternFingerprintParams | PatternFingerprintParamsOptions): Fingerprint;
2372
3520
 
2373
3521
  export function fingerprintPatternQueryWithParams(query: QueryGraph, params: PatternFingerprintParams): Fingerprint;
2374
3522
 
@@ -2380,10 +3528,26 @@ export function maximumCommonSubstructure(molecules: Molecule[], params?: McsPar
2380
3528
 
2381
3529
  export function maximumCommonSubstructureWithParams(molecules: Molecule[], params: McsParameters): McsResult;
2382
3530
 
2383
- export function parseSmarts(text: string): QueryGraph;
3531
+ export function operationInvariant(method: string): OperationInvariantEntry | null;
3532
+
3533
+ export function operationInvariantMatrix(): OperationInvariantEntry[];
3534
+
3535
+ export function operationParity(method: string): ParityMatrixEntry | null;
3536
+
3537
+ export function operationSpec(method: string): MoleculeOpSpec | null;
3538
+
3539
+ export function operationSpecs(): MoleculeOpSpec[];
3540
+
3541
+ export function parityMatrix(): ParityMatrixEntry[];
3542
+
3543
+ export function parseSmarts(text: string, params?: SmartsParseParams | SmartsParseParamsOptions): QueryGraph;
2384
3544
 
2385
3545
  export function parseSmartsWithParams(text: string, params: SmartsParseParams): QueryGraph;
2386
3546
 
3547
+ export function propertyValueToText(value: PropertyValue): string;
3548
+
3549
+ export function supportMatrix(): SupportMatrixEntry[];
3550
+
2387
3551
  /**
2388
3552
  * Returns the COSMolKit version through the binding-facing crate.
2389
3553
  */
@@ -2400,14 +3564,18 @@ export interface InitOutput {
2400
3564
  readonly __wbg_addhsparams_free: (a: number, b: number) => void;
2401
3565
  readonly __wbg_aromaticityerror_free: (a: number, b: number) => void;
2402
3566
  readonly __wbg_aromaticityparams_free: (a: number, b: number) => void;
3567
+ readonly __wbg_atom_free: (a: number, b: number) => void;
2403
3568
  readonly __wbg_atomcodeexplanation_free: (a: number, b: number) => void;
2404
3569
  readonly __wbg_atomcodeexplanationerror_free: (a: number, b: number) => void;
3570
+ readonly __wbg_atommetadata_free: (a: number, b: number) => void;
2405
3571
  readonly __wbg_atompairatomcoderesult_free: (a: number, b: number) => void;
2406
3572
  readonly __wbg_atompairatominvariantsgenerator_free: (a: number, b: number) => void;
2407
3573
  readonly __wbg_atompairfingerprintparams_free: (a: number, b: number) => void;
2408
3574
  readonly __wbg_atompairparams_free: (a: number, b: number) => void;
2409
3575
  readonly __wbg_atompairreaderror_free: (a: number, b: number) => void;
2410
3576
  readonly __wbg_atompairsparameters_free: (a: number, b: number) => void;
3577
+ readonly __wbg_atompositionparams_free: (a: number, b: number) => void;
3578
+ readonly __wbg_atomspec_free: (a: number, b: number) => void;
2411
3579
  readonly __wbg_avalonengineerror_free: (a: number, b: number) => void;
2412
3580
  readonly __wbg_avalonfingerprinterror_free: (a: number, b: number) => void;
2413
3581
  readonly __wbg_avalonfingerprintflags_free: (a: number, b: number) => void;
@@ -2422,12 +3590,28 @@ export interface InitOutput {
2422
3590
  readonly __wbg_batchqueryparams_free: (a: number, b: number) => void;
2423
3591
  readonly __wbg_batchrecord_free: (a: number, b: number) => void;
2424
3592
  readonly __wbg_batchvalidationerror_free: (a: number, b: number) => void;
3593
+ readonly __wbg_bond_free: (a: number, b: number) => void;
3594
+ readonly __wbg_bondspec_free: (a: number, b: number) => void;
2425
3595
  readonly __wbg_chemistryproblem_free: (a: number, b: number) => void;
2426
3596
  readonly __wbg_chemistryproblemerror_free: (a: number, b: number) => void;
2427
3597
  readonly __wbg_chemistryproblemreport_free: (a: number, b: number) => void;
3598
+ readonly __wbg_cipdescriptorerror_free: (a: number, b: number) => void;
3599
+ readonly __wbg_ciplabelererror_free: (a: number, b: number) => void;
3600
+ readonly __wbg_ciplabeloptions_free: (a: number, b: number) => void;
2428
3601
  readonly __wbg_ciprankerror_free: (a: number, b: number) => void;
2429
3602
  readonly __wbg_compiledquery_free: (a: number, b: number) => void;
3603
+ readonly __wbg_conformer2d_free: (a: number, b: number) => void;
3604
+ readonly __wbg_conformer3d_free: (a: number, b: number) => void;
3605
+ readonly __wbg_coordinate2dinputparams_free: (a: number, b: number) => void;
3606
+ readonly __wbg_coordinate3dinputparams_free: (a: number, b: number) => void;
3607
+ readonly __wbg_coordinate3dreaderror_free: (a: number, b: number) => void;
3608
+ readonly __wbg_coordinateblock_free: (a: number, b: number) => void;
3609
+ readonly __wbg_coordinateinputerror_free: (a: number, b: number) => void;
3610
+ readonly __wbg_coordinatezpolicy_free: (a: number, b: number) => void;
2430
3611
  readonly __wbg_crippentotals_free: (a: number, b: number) => void;
3612
+ readonly __wbg_cxcoordinateselection_free: (a: number, b: number) => void;
3613
+ readonly __wbg_cxsmilesfields_free: (a: number, b: number) => void;
3614
+ readonly __wbg_cxsmileswriteparams_free: (a: number, b: number) => void;
2431
3615
  readonly __wbg_densematrix_free: (a: number, b: number) => void;
2432
3616
  readonly __wbg_descriptorerror_free: (a: number, b: number) => void;
2433
3617
  readonly __wbg_descriptorreaderror_free: (a: number, b: number) => void;
@@ -2435,11 +3619,16 @@ export interface InitOutput {
2435
3619
  readonly __wbg_distancematrixparams_free: (a: number, b: number) => void;
2436
3620
  readonly __wbg_element_free: (a: number, b: number) => void;
2437
3621
  readonly __wbg_elementinfo_free: (a: number, b: number) => void;
3622
+ readonly __wbg_featurespec_free: (a: number, b: number) => void;
3623
+ readonly __wbg_featurespeciter_free: (a: number, b: number) => void;
2438
3624
  readonly __wbg_fingerprint_free: (a: number, b: number) => void;
2439
3625
  readonly __wbg_fingerprintadditionaloutput_free: (a: number, b: number) => void;
2440
3626
  readonly __wbg_fingerprinterror_free: (a: number, b: number) => void;
2441
3627
  readonly __wbg_fingerprintjsonerror_free: (a: number, b: number) => void;
2442
3628
  readonly __wbg_fingerprintpreparationerror_free: (a: number, b: number) => void;
3629
+ readonly __wbg_fragmentcxsmileswriteparams_free: (a: number, b: number) => void;
3630
+ readonly __wbg_fragmentsmileswriteparams_free: (a: number, b: number) => void;
3631
+ readonly __wbg_functionstatus_free: (a: number, b: number) => void;
2443
3632
  readonly __wbg_hydrogenerror_free: (a: number, b: number) => void;
2444
3633
  readonly __wbg_kekulizeerror_free: (a: number, b: number) => void;
2445
3634
  readonly __wbg_kekulizeparams_free: (a: number, b: number) => void;
@@ -2449,6 +3638,7 @@ export interface InitOutput {
2449
3638
  readonly __wbg_layeredfingerprintparams_free: (a: number, b: number) => void;
2450
3639
  readonly __wbg_layeredfingerprintresult_free: (a: number, b: number) => void;
2451
3640
  readonly __wbg_legacytopologicaltorsionparams_free: (a: number, b: number) => void;
3641
+ readonly __wbg_ligandref_free: (a: number, b: number) => void;
2452
3642
  readonly __wbg_maccsfingerprinterror_free: (a: number, b: number) => void;
2453
3643
  readonly __wbg_maccsfingerprintparams_free: (a: number, b: number) => void;
2454
3644
  readonly __wbg_matcherror_free: (a: number, b: number) => void;
@@ -2467,7 +3657,9 @@ export interface InitOutput {
2467
3657
  readonly __wbg_molecularioerror_free: (a: number, b: number) => void;
2468
3658
  readonly __wbg_molecule_free: (a: number, b: number) => void;
2469
3659
  readonly __wbg_moleculebatch_free: (a: number, b: number) => void;
3660
+ readonly __wbg_moleculebuilder_free: (a: number, b: number) => void;
2470
3661
  readonly __wbg_moleculehasherror_free: (a: number, b: number) => void;
3662
+ readonly __wbg_moleculeopspec_free: (a: number, b: number) => void;
2471
3663
  readonly __wbg_moleculeproperties_free: (a: number, b: number) => void;
2472
3664
  readonly __wbg_molwriteerror_free: (a: number, b: number) => void;
2473
3665
  readonly __wbg_morganatominvariantsgenerator_free: (a: number, b: number) => void;
@@ -2479,16 +3671,27 @@ export interface InitOutput {
2479
3671
  readonly __wbg_morganparams_free: (a: number, b: number) => void;
2480
3672
  readonly __wbg_morganreaderror_free: (a: number, b: number) => void;
2481
3673
  readonly __wbg_morgansettings_free: (a: number, b: number) => void;
3674
+ readonly __wbg_operationerror_free: (a: number, b: number) => void;
3675
+ readonly __wbg_operationinvariantentry_free: (a: number, b: number) => void;
3676
+ readonly __wbg_paritymatrixentry_free: (a: number, b: number) => void;
2482
3677
  readonly __wbg_patternfingerprinterror_free: (a: number, b: number) => void;
2483
3678
  readonly __wbg_patternfingerprintparams_free: (a: number, b: number) => void;
3679
+ readonly __wbg_potentialstereocenter_free: (a: number, b: number) => void;
3680
+ readonly __wbg_potentialstereoerror_free: (a: number, b: number) => void;
3681
+ readonly __wbg_potentialstereoinfo_free: (a: number, b: number) => void;
3682
+ readonly __wbg_potentialstereoparams_free: (a: number, b: number) => void;
3683
+ readonly __wbg_potentialstereoresult_free: (a: number, b: number) => void;
2484
3684
  readonly __wbg_propertystringerror_free: (a: number, b: number) => void;
2485
3685
  readonly __wbg_propertyvalue_free: (a: number, b: number) => void;
2486
3686
  readonly __wbg_propertyvalueerror_free: (a: number, b: number) => void;
2487
3687
  readonly __wbg_queryatom_free: (a: number, b: number) => void;
2488
3688
  readonly __wbg_querycompileerror_free: (a: number, b: number) => void;
2489
3689
  readonly __wbg_querygraph_free: (a: number, b: number) => void;
3690
+ readonly __wbg_randomsmileswriteparams_free: (a: number, b: number) => void;
2490
3691
  readonly __wbg_removehsparams_free: (a: number, b: number) => void;
3692
+ readonly __wbg_replace3dcoordinatesparams_free: (a: number, b: number) => void;
2491
3693
  readonly __wbg_ringsearchparams_free: (a: number, b: number) => void;
3694
+ readonly __wbg_ringstereorelation_free: (a: number, b: number) => void;
2492
3695
  readonly __wbg_sanitizeerror_free: (a: number, b: number) => void;
2493
3696
  readonly __wbg_sanitizeoperations_free: (a: number, b: number) => void;
2494
3697
  readonly __wbg_sanitizeparams_free: (a: number, b: number) => void;
@@ -2500,6 +3703,7 @@ export interface InitOutput {
2500
3703
  readonly __wbg_sdfpropertylist_free: (a: number, b: number) => void;
2501
3704
  readonly __wbg_sdfreader_free: (a: number, b: number) => void;
2502
3705
  readonly __wbg_sdfreaderbatchiterator_free: (a: number, b: number) => void;
3706
+ readonly __wbg_sdfreaderror_free: (a: number, b: number) => void;
2503
3707
  readonly __wbg_sdfreadparams_free: (a: number, b: number) => void;
2504
3708
  readonly __wbg_sdfrecord_free: (a: number, b: number) => void;
2505
3709
  readonly __wbg_sdfrecordmetadata_free: (a: number, b: number) => void;
@@ -2513,17 +3717,26 @@ export interface InitOutput {
2513
3717
  readonly __wbg_smartswriteparams_free: (a: number, b: number) => void;
2514
3718
  readonly __wbg_smileserror_free: (a: number, b: number) => void;
2515
3719
  readonly __wbg_smilesparseparams_free: (a: number, b: number) => void;
3720
+ readonly __wbg_smilesstereoerror_free: (a: number, b: number) => void;
2516
3721
  readonly __wbg_smileswriteerror_free: (a: number, b: number) => void;
2517
3722
  readonly __wbg_smileswriteparams_free: (a: number, b: number) => void;
2518
3723
  readonly __wbg_sparsebitfingerprint_free: (a: number, b: number) => void;
2519
3724
  readonly __wbg_sparsecountfingerprint32_free: (a: number, b: number) => void;
2520
3725
  readonly __wbg_sparsecountfingerprint_free: (a: number, b: number) => void;
3726
+ readonly __wbg_stereoerror_free: (a: number, b: number) => void;
3727
+ readonly __wbg_stereogroup_free: (a: number, b: number) => void;
2521
3728
  readonly __wbg_stereoreaderror_free: (a: number, b: number) => void;
3729
+ readonly __wbg_structuretagparams_free: (a: number, b: number) => void;
2522
3730
  readonly __wbg_substancegroup_free: (a: number, b: number) => void;
2523
3731
  readonly __wbg_substancegroupid_free: (a: number, b: number) => void;
2524
3732
  readonly __wbg_substancegroupkind_free: (a: number, b: number) => void;
2525
3733
  readonly __wbg_substructmatcherror_free: (a: number, b: number) => void;
2526
3734
  readonly __wbg_substructmatchparams_free: (a: number, b: number) => void;
3735
+ readonly __wbg_supportmatrixentry_free: (a: number, b: number) => void;
3736
+ readonly __wbg_templateattachment_free: (a: number, b: number) => void;
3737
+ readonly __wbg_templateattachmentorder_free: (a: number, b: number) => void;
3738
+ readonly __wbg_templateattachmentordererror_free: (a: number, b: number) => void;
3739
+ readonly __wbg_tetrahedralstereo_free: (a: number, b: number) => void;
2527
3740
  readonly __wbg_topologicalfingerprinterror_free: (a: number, b: number) => void;
2528
3741
  readonly __wbg_topologicalfingerprintoutput_free: (a: number, b: number) => void;
2529
3742
  readonly __wbg_topologicalfingerprintoutputrequest_free: (a: number, b: number) => void;
@@ -2536,6 +3749,8 @@ export interface InitOutput {
2536
3749
  readonly __wbg_topologicaltorsionpathscoreerror_free: (a: number, b: number) => void;
2537
3750
  readonly __wbg_topologicaltorsionreaderror_free: (a: number, b: number) => void;
2538
3751
  readonly __wbg_topologicaltorsionsettings_free: (a: number, b: number) => void;
3752
+ readonly __wbg_topologyblock_free: (a: number, b: number) => void;
3753
+ readonly __wbg_transformerror_free: (a: number, b: number) => void;
2539
3754
  readonly __wbg_valenceerror_free: (a: number, b: number) => void;
2540
3755
  readonly __wbg_valenceparams_free: (a: number, b: number) => void;
2541
3756
  readonly __wbg_xyzreaderror_free: (a: number, b: number) => void;
@@ -2546,13 +3761,37 @@ export interface InitOutput {
2546
3761
  readonly addhsparams_explicitOnly: (a: number) => number;
2547
3762
  readonly addhsparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
2548
3763
  readonly addhsparams_onlyOnAtoms: (a: number) => any;
3764
+ readonly addhsparams_set_addCoords: (a: number, b: any) => [number, number];
3765
+ readonly addhsparams_set_addResidueInfo: (a: number, b: any) => [number, number];
3766
+ readonly addhsparams_set_explicitOnly: (a: number, b: any) => [number, number];
3767
+ readonly addhsparams_set_onlyOnAtoms: (a: number, b: any) => [number, number];
3768
+ readonly addhsparams_set_skipQueries: (a: number, b: any) => [number, number];
2549
3769
  readonly addhsparams_skipQueries: (a: number) => number;
2550
3770
  readonly aromaticityerror_cause: (a: number) => [number, number, number];
2551
3771
  readonly aromaticityerror_domain: (a: number) => [number, number];
2552
3772
  readonly aromaticityerror_kind: (a: number) => [number, number];
2553
3773
  readonly aromaticityerror_message: (a: number) => [number, number];
2554
3774
  readonly aromaticityparams_model: (a: number) => number;
2555
- readonly aromaticityparams_new: (a: number) => number;
3775
+ readonly aromaticityparams_new: (a: any) => [number, number, number];
3776
+ readonly aromaticityparams_set_model: (a: number, b: any) => [number, number];
3777
+ readonly atom_atomMap: (a: number) => any;
3778
+ readonly atom_atomicNumber: (a: number) => number;
3779
+ readonly atom_chiralTag: (a: number) => number;
3780
+ readonly atom_chiralTagCode: (a: number) => number;
3781
+ readonly atom_chiralTagName: (a: number) => [number, number];
3782
+ readonly atom_cipDescriptor: (a: number) => [number, number, number];
3783
+ readonly atom_cipNeighborOrder: (a: number) => [number, number, number];
3784
+ readonly atom_cipRank: (a: number) => [number, number, number];
3785
+ readonly atom_element: (a: number) => [number, number, number];
3786
+ readonly atom_explicitHydrogens: (a: number) => number;
3787
+ readonly atom_formalCharge: (a: number) => number;
3788
+ readonly atom_hybridization: (a: number) => number;
3789
+ readonly atom_id: (a: number) => number;
3790
+ readonly atom_isAromatic: (a: number) => number;
3791
+ readonly atom_isotope: (a: number) => any;
3792
+ readonly atom_noImplicit: (a: number) => number;
3793
+ readonly atom_radicalElectrons: (a: number) => number;
3794
+ readonly atom_templateAttachmentOrder: (a: number) => any;
2556
3795
  readonly atomcodeexplanation_branchCount: (a: number) => number;
2557
3796
  readonly atomcodeexplanation_chirality: (a: number) => any;
2558
3797
  readonly atomcodeexplanation_fromCode: (a: any, b: any, c: any) => [number, number, number];
@@ -2563,11 +3802,18 @@ export interface InitOutput {
2563
3802
  readonly atomcodeexplanationerror_domain: (a: number) => [number, number];
2564
3803
  readonly atomcodeexplanationerror_kind: (a: number) => [number, number];
2565
3804
  readonly atomcodeexplanationerror_message: (a: number) => [number, number];
3805
+ readonly atommetadata_degree: (a: number) => number;
3806
+ readonly atommetadata_explicitValence: (a: number) => number;
3807
+ readonly atommetadata_implicitHydrogens: (a: number) => number;
3808
+ readonly atommetadata_totalHydrogens: (a: number) => number;
3809
+ readonly atommetadata_totalValence: (a: number) => number;
2566
3810
  readonly atompairatomcoderesult_code: (a: number) => number;
2567
3811
  readonly atompairatomcoderesult_molecule: (a: number) => number;
2568
3812
  readonly atompairatominvariantsgenerator_includeChirality: (a: number) => number;
2569
3813
  readonly atompairatominvariantsgenerator_infoString: (a: number) => [number, number];
2570
3814
  readonly atompairatominvariantsgenerator_new: (a: any, b: any) => [number, number, number];
3815
+ readonly atompairatominvariantsgenerator_set_includeChirality: (a: number, b: any) => [number, number];
3816
+ readonly atompairatominvariantsgenerator_set_topologicalTorsionCorrection: (a: number, b: any) => [number, number];
2571
3817
  readonly atompairatominvariantsgenerator_toJson: (a: number) => [number, number];
2572
3818
  readonly atompairatominvariantsgenerator_topologicalTorsionCorrection: (a: number) => number;
2573
3819
  readonly atompairfingerprintparams_atomInvariantsGenerator: (a: number) => any;
@@ -2578,6 +3824,14 @@ export interface InitOutput {
2578
3824
  readonly atompairfingerprintparams_generator: (a: number) => number;
2579
3825
  readonly atompairfingerprintparams_ignoreAtoms: (a: number) => any;
2580
3826
  readonly atompairfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
3827
+ readonly atompairfingerprintparams_set_atomInvariantsGenerator: (a: number, b: any) => [number, number];
3828
+ readonly atompairfingerprintparams_set_conformerId: (a: number, b: any) => [number, number];
3829
+ readonly atompairfingerprintparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
3830
+ readonly atompairfingerprintparams_set_customBondInvariants: (a: number, b: any) => [number, number];
3831
+ readonly atompairfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
3832
+ readonly atompairfingerprintparams_set_generator: (a: number, b: any) => [number, number];
3833
+ readonly atompairfingerprintparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
3834
+ readonly atompairfingerprintparams_set_useLegacyStereoPerception: (a: number, b: any) => [number, number];
2581
3835
  readonly atompairfingerprintparams_useLegacyStereoPerception: (a: number) => number;
2582
3836
  readonly atompairparams_bitsPerFeature: (a: number) => number;
2583
3837
  readonly atompairparams_countBounds: (a: number) => any;
@@ -2588,6 +3842,14 @@ export interface InitOutput {
2588
3842
  readonly atompairparams_maxDistance: (a: number) => number;
2589
3843
  readonly atompairparams_minDistance: (a: number) => number;
2590
3844
  readonly atompairparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
3845
+ readonly atompairparams_set_bitsPerFeature: (a: number, b: any) => [number, number];
3846
+ readonly atompairparams_set_countBounds: (a: number, b: any) => [number, number];
3847
+ readonly atompairparams_set_countSimulation: (a: number, b: any) => [number, number];
3848
+ readonly atompairparams_set_fpSize: (a: number, b: any) => [number, number];
3849
+ readonly atompairparams_set_includeChirality: (a: number, b: any) => [number, number];
3850
+ readonly atompairparams_set_maxDistance: (a: number, b: any) => [number, number];
3851
+ readonly atompairparams_set_minDistance: (a: number, b: any) => [number, number];
3852
+ readonly atompairparams_set_use2d: (a: number, b: any) => [number, number];
2591
3853
  readonly atompairparams_toJson: (a: number) => [number, number];
2592
3854
  readonly atompairparams_use2d: (a: number) => number;
2593
3855
  readonly atompairparams_withJson: (a: number, b: number, c: number) => [number, number, number];
@@ -2605,6 +3867,15 @@ export interface InitOutput {
2605
3867
  readonly atompairsparameters_numPiBits: () => number;
2606
3868
  readonly atompairsparameters_numTypeBits: () => number;
2607
3869
  readonly atompairsparameters_version: () => [number, number];
3870
+ readonly atompositionparams_conformerId: (a: number) => any;
3871
+ readonly atompositionparams_new: (a: any) => [number, number, number];
3872
+ readonly atompositionparams_set_conformerId: (a: number, b: any) => [number, number];
3873
+ readonly atomspec_new: (a: number) => number;
3874
+ readonly atomspec_withAtomMap: (a: number, b: any) => [number, number, number];
3875
+ readonly atomspec_withExplicitHydrogens: (a: number, b: any) => [number, number, number];
3876
+ readonly atomspec_withFormalCharge: (a: number, b: any) => [number, number, number];
3877
+ readonly atomspec_withIsotope: (a: number, b: any) => [number, number, number];
3878
+ readonly atomspec_withNoImplicit: (a: number, b: any) => [number, number, number];
2608
3879
  readonly avalonengineerror_domain: (a: number) => [number, number];
2609
3880
  readonly avalonengineerror_kind: (a: number) => [number, number];
2610
3881
  readonly avalonengineerror_reason: (a: number) => [number, number];
@@ -2633,6 +3904,10 @@ export interface InitOutput {
2633
3904
  readonly batchexportparams_nJobs: (a: number) => any;
2634
3905
  readonly batchexportparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
2635
3906
  readonly batchexportparams_progressBar: (a: number) => any;
3907
+ readonly batchexportparams_set_errors: (a: number, b: any) => [number, number];
3908
+ readonly batchexportparams_set_format: (a: number, b: any) => [number, number];
3909
+ readonly batchexportparams_set_nJobs: (a: number, b: any) => [number, number];
3910
+ readonly batchexportparams_set_progressBar: (a: number, b: any) => [number, number];
2636
3911
  readonly batchexportreport_errors: (a: number) => [number, number];
2637
3912
  readonly batchexportreport_failed: (a: number) => number;
2638
3913
  readonly batchexportreport_success: (a: number) => number;
@@ -2652,12 +3927,18 @@ export interface InitOutput {
2652
3927
  readonly batchfingerprintoutputerror_message: (a: number) => [number, number];
2653
3928
  readonly batchparams_errors: (a: number) => any;
2654
3929
  readonly batchparams_nJobs: (a: number) => any;
2655
- readonly batchparams_new: (a: number, b: any, c: any) => [number, number, number];
3930
+ readonly batchparams_new: (a: any, b: any, c: any) => [number, number, number];
2656
3931
  readonly batchparams_progressBar: (a: number) => any;
3932
+ readonly batchparams_set_errors: (a: number, b: any) => [number, number];
3933
+ readonly batchparams_set_nJobs: (a: number, b: any) => [number, number];
3934
+ readonly batchparams_set_progressBar: (a: number, b: any) => [number, number];
2657
3935
  readonly batchqueryparams_nJobs: (a: number) => any;
2658
3936
  readonly batchqueryparams_new: (a: any, b: any, c: any) => [number, number, number];
2659
3937
  readonly batchqueryparams_progressBar: (a: number) => any;
2660
3938
  readonly batchqueryparams_progressCallback: (a: number) => any;
3939
+ readonly batchqueryparams_set_nJobs: (a: number, b: any) => [number, number];
3940
+ readonly batchqueryparams_set_progressBar: (a: number, b: any) => [number, number];
3941
+ readonly batchqueryparams_set_progressCallback: (a: number, b: any) => [number, number];
2661
3942
  readonly batchrecord_error: (a: number) => number;
2662
3943
  readonly batchrecord_errorValue: (a: number) => any;
2663
3944
  readonly batchrecord_molecule: (a: number) => number;
@@ -2669,6 +3950,23 @@ export interface InitOutput {
2669
3950
  readonly batchvalidationerror_message: (a: number) => [number, number];
2670
3951
  readonly batchvalidationerror_reason: (a: number) => any;
2671
3952
  readonly batchvalidationerror_recordErrors: (a: number) => [number, number];
3953
+ readonly bond_begin: (a: number) => number;
3954
+ readonly bond_cipDescriptor: (a: number) => [number, number, number];
3955
+ readonly bond_cipNeighborOrder: (a: number) => [number, number, number];
3956
+ readonly bond_direction: (a: number) => number;
3957
+ readonly bond_directionCode: (a: number) => number;
3958
+ readonly bond_directionName: (a: number) => [number, number];
3959
+ readonly bond_end: (a: number) => number;
3960
+ readonly bond_id: (a: number) => number;
3961
+ readonly bond_isAromatic: (a: number) => number;
3962
+ readonly bond_order: (a: number) => number;
3963
+ readonly bond_orderCode: (a: number) => number;
3964
+ readonly bond_orderName: (a: number) => [number, number];
3965
+ readonly bond_stereo: (a: number) => number;
3966
+ readonly bond_stereoAtoms: (a: number) => any;
3967
+ readonly bond_stereoCode: (a: number) => number;
3968
+ readonly bond_stereoName: (a: number) => [number, number];
3969
+ readonly bondspec_new: (a: any, b: any, c: any) => [number, number, number];
2672
3970
  readonly chemistryproblem_error: (a: number) => [number, number, number];
2673
3971
  readonly chemistryproblem_operation: (a: number) => number;
2674
3972
  readonly chemistryproblemerror_cause: (a: number) => any;
@@ -2676,6 +3974,21 @@ export interface InitOutput {
2676
3974
  readonly chemistryproblemerror_kind: (a: number) => [number, number];
2677
3975
  readonly chemistryproblemerror_message: (a: number) => [number, number];
2678
3976
  readonly chemistryproblemreport_problems: (a: number) => [number, number];
3977
+ readonly cipdescriptorerror_cause: (a: number) => [number, number, number];
3978
+ readonly cipdescriptorerror_kind: (a: number) => [number, number];
3979
+ readonly cipdescriptorerror_message: (a: number) => [number, number];
3980
+ readonly cipdescriptorerror_value: (a: number) => [number, number, number];
3981
+ readonly ciplabelererror_cause: (a: number) => [number, number, number];
3982
+ readonly ciplabelererror_domain: (a: number) => [number, number];
3983
+ readonly ciplabelererror_kind: (a: number) => [number, number];
3984
+ readonly ciplabelererror_message: (a: number) => [number, number];
3985
+ readonly ciplabeloptions_atoms: (a: number) => any;
3986
+ readonly ciplabeloptions_bonds: (a: number) => any;
3987
+ readonly ciplabeloptions_maxRecursiveIterations: (a: number) => number;
3988
+ readonly ciplabeloptions_new: (a: any, b: any, c: any) => [number, number, number];
3989
+ readonly ciplabeloptions_set_atoms: (a: number, b: any) => [number, number];
3990
+ readonly ciplabeloptions_set_bonds: (a: number, b: any) => [number, number];
3991
+ readonly ciplabeloptions_set_maxRecursiveIterations: (a: number, b: any) => [number, number];
2679
3992
  readonly ciprankerror_actual: (a: number) => any;
2680
3993
  readonly ciprankerror_atom: (a: number) => any;
2681
3994
  readonly ciprankerror_atomCount: (a: number) => any;
@@ -2695,8 +4008,68 @@ export interface InitOutput {
2695
4008
  readonly compiledquery_numAtoms: (a: number) => number;
2696
4009
  readonly compiledquery_numBonds: (a: number) => number;
2697
4010
  readonly compiledquery_query: (a: number) => number;
4011
+ readonly conformer2d_coordinates: (a: number) => any;
4012
+ readonly conformer2d_id: (a: number) => number;
4013
+ readonly conformer2d_props: (a: number) => [number, number, number];
4014
+ readonly conformer3d_coordinates: (a: number) => any;
4015
+ readonly conformer3d_id: (a: number) => number;
4016
+ readonly conformer3d_is3d: (a: number) => number;
4017
+ readonly conformer3d_props: (a: number) => [number, number, number];
4018
+ readonly coordinate2dinputparams_new: (a: any) => [number, number, number];
4019
+ readonly coordinate2dinputparams_set_zPolicy: (a: number, b: any) => [number, number];
4020
+ readonly coordinate2dinputparams_zPolicy: (a: number) => number;
4021
+ readonly coordinate3dinputparams_is3d: (a: number) => number;
4022
+ readonly coordinate3dinputparams_new: (a: any) => [number, number, number];
4023
+ readonly coordinate3dinputparams_set_is3d: (a: number, b: any) => [number, number];
4024
+ readonly coordinate3dreaderror_conformerId: (a: number) => number;
4025
+ readonly coordinate3dreaderror_count: (a: number) => number;
4026
+ readonly coordinate3dreaderror_domain: (a: number) => [number, number];
4027
+ readonly coordinate3dreaderror_kind: (a: number) => [number, number];
4028
+ readonly coordinate3dreaderror_message: (a: number) => [number, number];
4029
+ readonly coordinateblock_conformers2d: (a: number) => any;
4030
+ readonly coordinateblock_conformers3d: (a: number) => any;
4031
+ readonly coordinateblock_sourceConformerOrder: (a: number) => any;
4032
+ readonly coordinateblock_sourceCoordinateDim: (a: number) => any;
4033
+ readonly coordinateinputerror_cause: (a: number) => [number, number, number];
4034
+ readonly coordinateinputerror_domain: (a: number) => [number, number];
4035
+ readonly coordinateinputerror_kind: (a: number) => [number, number];
4036
+ readonly coordinateinputerror_message: (a: number) => [number, number];
4037
+ readonly coordinatezpolicy_Error: () => number;
4038
+ readonly coordinatezpolicy_Ignore: () => number;
4039
+ readonly coordinatezpolicy_RequireZero: () => number;
4040
+ readonly coordinatezpolicy_fromName: (a: number, b: number) => [number, number, number];
2698
4041
  readonly crippentotals_logp: (a: number) => number;
2699
4042
  readonly crippentotals_molarRefractivity: (a: number) => number;
4043
+ readonly cxcoordinateselection_auto: () => number;
4044
+ readonly cxcoordinateselection_threeD: (a: any) => [number, number, number];
4045
+ readonly cxcoordinateselection_twoD: (a: any) => [number, number, number];
4046
+ readonly cxsmilesfields_ALL: () => number;
4047
+ readonly cxsmilesfields_ALL_BUT_COORDS: () => number;
4048
+ readonly cxsmilesfields_ATOM_LABELS: () => number;
4049
+ readonly cxsmilesfields_ATOM_PROPS: () => number;
4050
+ readonly cxsmilesfields_BOND_ATROPISOMER: () => number;
4051
+ readonly cxsmilesfields_BOND_CFG: () => number;
4052
+ readonly cxsmilesfields_COORDINATE_BONDS: () => number;
4053
+ readonly cxsmilesfields_COORDS: () => number;
4054
+ readonly cxsmilesfields_ENHANCED_STEREO: () => number;
4055
+ readonly cxsmilesfields_HYDROGEN_BONDS: () => number;
4056
+ readonly cxsmilesfields_LINKNODES: () => number;
4057
+ readonly cxsmilesfields_MOLFILE_VALUES: () => number;
4058
+ readonly cxsmilesfields_NONE: () => number;
4059
+ readonly cxsmilesfields_POLYMER: () => number;
4060
+ readonly cxsmilesfields_RADICALS: () => number;
4061
+ readonly cxsmilesfields_SGROUPS: () => number;
4062
+ readonly cxsmilesfields_ZERO_BONDS: () => number;
4063
+ readonly cxsmilesfields_bits: (a: number) => number;
4064
+ readonly cxsmilesfields_contains: (a: number, b: number) => number;
4065
+ readonly cxsmilesfields_or: (a: number, b: number) => number;
4066
+ readonly cxsmileswriteparams_coordinateSelection: (a: number) => number;
4067
+ readonly cxsmileswriteparams_fields: (a: number) => number;
4068
+ readonly cxsmileswriteparams_new: (a: any, b: any, c: any) => [number, number, number];
4069
+ readonly cxsmileswriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
4070
+ readonly cxsmileswriteparams_set_fields: (a: number, b: any) => [number, number];
4071
+ readonly cxsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
4072
+ readonly cxsmileswriteparams_smiles: (a: number) => number;
2700
4073
  readonly densematrix_dimension: (a: number) => number;
2701
4074
  readonly densematrix_get: (a: number, b: any, c: any) => [number, number, number];
2702
4075
  readonly densematrix_values: (a: number) => [number, number];
@@ -2724,8 +4097,12 @@ export interface InitOutput {
2724
4097
  readonly descriptorreaderror_message: (a: number) => [number, number];
2725
4098
  readonly distancematrix3dparams_conformerId: (a: number) => any;
2726
4099
  readonly distancematrix3dparams_new: (a: any, b: any) => [number, number, number];
4100
+ readonly distancematrix3dparams_set_conformerId: (a: number, b: any) => [number, number];
4101
+ readonly distancematrix3dparams_set_useAtomWeights: (a: number, b: any) => [number, number];
2727
4102
  readonly distancematrix3dparams_useAtomWeights: (a: number) => number;
2728
4103
  readonly distancematrixparams_new: (a: any, b: any) => [number, number, number];
4104
+ readonly distancematrixparams_set_useAtomWeights: (a: number, b: any) => [number, number];
4105
+ readonly distancematrixparams_set_useBondOrder: (a: number, b: any) => [number, number];
2729
4106
  readonly distancematrixparams_useAtomWeights: (a: number) => number;
2730
4107
  readonly distancematrixparams_useBondOrder: (a: number) => number;
2731
4108
  readonly elementInfo: (a: number) => number;
@@ -2742,9 +4119,15 @@ export interface InitOutput {
2742
4119
  readonly elementinfo_symbol: (a: number) => [number, number];
2743
4120
  readonly elementinfo_valences: (a: number) => [number, number];
2744
4121
  readonly explainPathScore: (a: any, b: any) => [number, number, number];
4122
+ readonly featureSpec: (a: number, b: number) => any;
4123
+ readonly featureSpecs: () => number;
4124
+ readonly featurespec_category: (a: number) => [number, number];
4125
+ readonly featurespec_docs: (a: number) => [number, number];
4126
+ readonly featurespec_name: (a: number) => [number, number];
4127
+ readonly featurespeciter_next: (a: number) => any;
2745
4128
  readonly fingerprintLayeredQueryWithOutputWithParams: (a: number, b: number) => [number, number, number];
2746
4129
  readonly fingerprintLayeredQueryWithParams: (a: number, b: number) => [number, number, number];
2747
- readonly fingerprintPatternQuery: (a: number) => [number, number, number];
4130
+ readonly fingerprintPatternQuery: (a: number, b: any) => [number, number, number];
2748
4131
  readonly fingerprintPatternQueryWithParams: (a: number, b: number) => [number, number, number];
2749
4132
  readonly fingerprintTopologicalQueryWithOutputWithParams: (a: number, b: number, c: number) => [number, number, number];
2750
4133
  readonly fingerprintTopologicalQueryWithParams: (a: number, b: number) => [number, number, number];
@@ -2777,6 +4160,31 @@ export interface InitOutput {
2777
4160
  readonly fingerprintpreparationerror_domain: (a: number) => [number, number];
2778
4161
  readonly fingerprintpreparationerror_kind: (a: number) => [number, number];
2779
4162
  readonly fingerprintpreparationerror_message: (a: number) => [number, number];
4163
+ readonly fragmentcxsmileswriteparams_atomSymbols: (a: number) => any;
4164
+ readonly fragmentcxsmileswriteparams_atoms: (a: number) => any;
4165
+ readonly fragmentcxsmileswriteparams_bondSymbols: (a: number) => any;
4166
+ readonly fragmentcxsmileswriteparams_bonds: (a: number) => any;
4167
+ readonly fragmentcxsmileswriteparams_cx: (a: number) => number;
4168
+ readonly fragmentcxsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
4169
+ readonly fragmentcxsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
4170
+ readonly fragmentcxsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
4171
+ readonly fragmentcxsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
4172
+ readonly fragmentcxsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
4173
+ readonly fragmentcxsmileswriteparams_set_cx: (a: number, b: any) => [number, number];
4174
+ readonly fragmentsmileswriteparams_atomSymbols: (a: number) => any;
4175
+ readonly fragmentsmileswriteparams_atoms: (a: number) => any;
4176
+ readonly fragmentsmileswriteparams_bondSymbols: (a: number) => any;
4177
+ readonly fragmentsmileswriteparams_bonds: (a: number) => any;
4178
+ readonly fragmentsmileswriteparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
4179
+ readonly fragmentsmileswriteparams_set_atomSymbols: (a: number, b: any) => [number, number];
4180
+ readonly fragmentsmileswriteparams_set_atoms: (a: number, b: any) => [number, number];
4181
+ readonly fragmentsmileswriteparams_set_bondSymbols: (a: number, b: any) => [number, number];
4182
+ readonly fragmentsmileswriteparams_set_bonds: (a: number, b: any) => [number, number];
4183
+ readonly fragmentsmileswriteparams_set_smiles: (a: number, b: any) => [number, number];
4184
+ readonly fragmentsmileswriteparams_smiles: (a: number) => number;
4185
+ readonly functionstatus_explanation: (a: number) => any;
4186
+ readonly functionstatus_kind: (a: number) => [number, number];
4187
+ readonly functionstatus_reference: (a: number) => any;
2780
4188
  readonly hydrogenerror_cause: (a: number) => [number, number, number];
2781
4189
  readonly hydrogenerror_domain: (a: number) => [number, number];
2782
4190
  readonly hydrogenerror_kind: (a: number) => [number, number];
@@ -2803,6 +4211,9 @@ export interface InitOutput {
2803
4211
  readonly kekulizeparams_markAtomsBonds: (a: number) => number;
2804
4212
  readonly kekulizeparams_maxBacktracks: (a: number) => number;
2805
4213
  readonly kekulizeparams_new: (a: any, b: any, c: any) => [number, number, number];
4214
+ readonly kekulizeparams_set_canonical: (a: number, b: any) => [number, number];
4215
+ readonly kekulizeparams_set_markAtomsBonds: (a: number, b: any) => [number, number];
4216
+ readonly kekulizeparams_set_maxBacktracks: (a: number, b: any) => [number, number];
2806
4217
  readonly labuteasacontributions_asa: (a: number) => number;
2807
4218
  readonly labuteasacontributions_atomContributions: (a: number) => [number, number];
2808
4219
  readonly labuteasacontributions_hydrogenContribution: (a: number) => number;
@@ -2821,6 +4232,14 @@ export interface InitOutput {
2821
4232
  readonly layeredfingerprintparams_minPath: (a: number) => number;
2822
4233
  readonly layeredfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
2823
4234
  readonly layeredfingerprintparams_setOnlyBits: (a: number) => any;
4235
+ readonly layeredfingerprintparams_set_atomCounts: (a: number, b: any) => [number, number];
4236
+ readonly layeredfingerprintparams_set_branchedPaths: (a: number, b: any) => [number, number];
4237
+ readonly layeredfingerprintparams_set_fpSize: (a: number, b: any) => [number, number];
4238
+ readonly layeredfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
4239
+ readonly layeredfingerprintparams_set_layers: (a: number, b: any) => [number, number];
4240
+ readonly layeredfingerprintparams_set_maxPath: (a: number, b: any) => [number, number];
4241
+ readonly layeredfingerprintparams_set_minPath: (a: number, b: any) => [number, number];
4242
+ readonly layeredfingerprintparams_set_setOnlyBits: (a: number, b: any) => [number, number];
2824
4243
  readonly layeredfingerprintresult_atomCounts: (a: number) => any;
2825
4244
  readonly layeredfingerprintresult_fingerprint: (a: number) => number;
2826
4245
  readonly legacytopologicaltorsionparams_bitsPerEntry: (a: number) => number;
@@ -2831,7 +4250,17 @@ export interface InitOutput {
2831
4250
  readonly legacytopologicaltorsionparams_ignoreAtoms: (a: number) => any;
2832
4251
  readonly legacytopologicaltorsionparams_includeChirality: (a: number) => number;
2833
4252
  readonly legacytopologicaltorsionparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
4253
+ readonly legacytopologicaltorsionparams_set_bitsPerEntry: (a: number, b: any) => [number, number];
4254
+ readonly legacytopologicaltorsionparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
4255
+ readonly legacytopologicaltorsionparams_set_fpSize: (a: number, b: any) => [number, number];
4256
+ readonly legacytopologicaltorsionparams_set_fromAtoms: (a: number, b: any) => [number, number];
4257
+ readonly legacytopologicaltorsionparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
4258
+ readonly legacytopologicaltorsionparams_set_includeChirality: (a: number, b: any) => [number, number];
4259
+ readonly legacytopologicaltorsionparams_set_torsionAtomCount: (a: number, b: any) => [number, number];
2834
4260
  readonly legacytopologicaltorsionparams_torsionAtomCount: (a: number) => number;
4261
+ readonly ligandref_atom: (a: number) => any;
4262
+ readonly ligandref_isImplicitHydrogen: (a: number) => number;
4263
+ readonly ligandref_new: (a: any) => [number, number, number];
2835
4264
  readonly maccsfingerprinterror_bit: (a: number) => any;
2836
4265
  readonly maccsfingerprinterror_cause: (a: number) => any;
2837
4266
  readonly maccsfingerprinterror_domain: (a: number) => [number, number];
@@ -2841,6 +4270,7 @@ export interface InitOutput {
2841
4270
  readonly maccsfingerprinterror_reason: (a: number) => any;
2842
4271
  readonly maccsfingerprintparams_nBits: (a: number) => number;
2843
4272
  readonly maccsfingerprintparams_new: (a: any) => [number, number, number];
4273
+ readonly maccsfingerprintparams_set_nBits: (a: number, b: any) => [number, number];
2844
4274
  readonly matcherror_cause: (a: number) => [number, number, number];
2845
4275
  readonly matcherror_domain: (a: number) => [number, number];
2846
4276
  readonly matcherror_kind: (a: number) => [number, number];
@@ -2936,6 +4366,10 @@ export interface InitOutput {
2936
4366
  readonly mol2readparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
2937
4367
  readonly mol2readparams_removeHs: (a: number) => number;
2938
4368
  readonly mol2readparams_sanitize: (a: number) => number;
4369
+ readonly mol2readparams_set_cleanupSubstructures: (a: number, b: any) => [number, number];
4370
+ readonly mol2readparams_set_removeHs: (a: number, b: any) => [number, number];
4371
+ readonly mol2readparams_set_sanitize: (a: number, b: any) => [number, number];
4372
+ readonly mol2readparams_set_variant: (a: number, b: any) => [number, number];
2939
4373
  readonly mol2readparams_variant: (a: number) => number;
2940
4374
  readonly molblockwriteparams_coordinateSelection: (a: number) => number;
2941
4375
  readonly molblockwriteparams_force2d: (a: number) => number;
@@ -2945,6 +4379,13 @@ export interface InitOutput {
2945
4379
  readonly molblockwriteparams_kekulize: (a: number) => number;
2946
4380
  readonly molblockwriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
2947
4381
  readonly molblockwriteparams_precision: (a: number) => number;
4382
+ readonly molblockwriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
4383
+ readonly molblockwriteparams_set_force2d: (a: number, b: any) => [number, number];
4384
+ readonly molblockwriteparams_set_format: (a: number, b: any) => [number, number];
4385
+ readonly molblockwriteparams_set_includeCoordinates: (a: number, b: any) => [number, number];
4386
+ readonly molblockwriteparams_set_includeStereo: (a: number, b: any) => [number, number];
4387
+ readonly molblockwriteparams_set_kekulize: (a: number, b: any) => [number, number];
4388
+ readonly molblockwriteparams_set_precision: (a: number, b: any) => [number, number];
2948
4389
  readonly molcoordinateselection_Auto: () => number;
2949
4390
  readonly molcoordinateselection_ThreeD: (a: any) => [number, number, number];
2950
4391
  readonly molcoordinateselection_TwoD: (a: any) => [number, number, number];
@@ -2966,20 +4407,31 @@ export interface InitOutput {
2966
4407
  readonly molecularioerror_stage: (a: number) => any;
2967
4408
  readonly molecularioerror_threeD: (a: number) => any;
2968
4409
  readonly molecularioerror_twoD: (a: number) => any;
2969
- readonly molecule_addHydrogens: (a: number) => [number, number];
4410
+ readonly molecule_add3dConformer: (a: number, b: any, c: any) => [number, number, number];
4411
+ readonly molecule_add3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
4412
+ readonly molecule_addHydrogens: (a: number, b: any) => [number, number];
2970
4413
  readonly molecule_addHydrogensWithParams: (a: number, b: any) => [number, number];
2971
- readonly molecule_assignAromaticity: (a: number) => [number, number];
4414
+ readonly molecule_assignAromaticity: (a: number, b: any) => [number, number];
2972
4415
  readonly molecule_assignAromaticityWithParams: (a: number, b: number) => [number, number];
4416
+ readonly molecule_assignChiralTagsFromStructure: (a: number, b: any) => [number, number];
4417
+ readonly molecule_assignChiralTagsFromStructureWithParams: (a: number, b: number) => [number, number];
4418
+ readonly molecule_assignCipLabels: (a: number, b: any) => [number, number];
4419
+ readonly molecule_assignCipLabelsWithOptions: (a: number, b: number) => [number, number];
2973
4420
  readonly molecule_assignRadicals: (a: number) => [number, number];
2974
- readonly molecule_assignRingFamilies: (a: number) => [number, number];
4421
+ readonly molecule_assignRingFamilies: (a: number, b: any) => [number, number];
2975
4422
  readonly molecule_assignRingFamiliesWithParams: (a: number, b: any) => [number, number];
2976
4423
  readonly molecule_assignRings: (a: number) => [number, number];
2977
- readonly molecule_assignValence: (a: number) => [number, number];
4424
+ readonly molecule_assignValence: (a: number, b: any) => [number, number];
2978
4425
  readonly molecule_assignValenceWithParams: (a: number, b: number) => [number, number];
4426
+ readonly molecule_atom: (a: number, b: any) => [number, number, number];
4427
+ readonly molecule_atomMetadata: (a: number, b: any) => [number, number, number, number];
2979
4428
  readonly molecule_atomProperty: (a: number, b: any, c: number, d: number) => [number, number, number];
2980
4429
  readonly molecule_atomPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
2981
4430
  readonly molecule_atomicNumbers: (a: number) => [number, number];
4431
+ readonly molecule_atoms: (a: number) => [number, number];
4432
+ readonly molecule_bond: (a: number, b: any) => [number, number, number];
2982
4433
  readonly molecule_bondPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
4434
+ readonly molecule_bonds: (a: number) => [number, number];
2983
4435
  readonly molecule_chi0: (a: number) => [number, number, number];
2984
4436
  readonly molecule_chi0N: (a: number) => [number, number, number];
2985
4437
  readonly molecule_chi0NWithParams: (a: number, b: any) => [number, number, number];
@@ -3006,24 +4458,27 @@ export interface InitOutput {
3006
4458
  readonly molecule_chiNNWithParams: (a: number, b: any, c: any) => [number, number, number];
3007
4459
  readonly molecule_chiNV: (a: number, b: any) => [number, number, number];
3008
4460
  readonly molecule_chiNVWithParams: (a: number, b: any, c: any) => [number, number, number];
4461
+ readonly molecule_cipComputed: (a: number) => [number, number, number];
4462
+ readonly molecule_clear3dConformers: (a: number) => [number, number];
4463
+ readonly molecule_conformers3d: (a: number) => any;
3009
4464
  readonly molecule_coordinates2d: (a: number) => [number, number];
3010
- readonly molecule_coordinates3d: (a: number, b: number) => [number, number];
4465
+ readonly molecule_coordinates3d: (a: number, b: any) => [number, number, number, number];
3011
4466
  readonly molecule_crippenDescriptors: (a: number) => [number, number, number];
3012
4467
  readonly molecule_crippenDescriptorsWithParams: (a: number, b: any, c: any) => [number, number, number];
3013
- readonly molecule_detectChemistryProblems: (a: number) => [number, number, number];
4468
+ readonly molecule_detectChemistryProblems: (a: number, b: any) => [number, number, number];
3014
4469
  readonly molecule_detectChemistryProblemsWithParams: (a: number, b: any) => [number, number, number];
3015
- readonly molecule_distanceMatrix: (a: number) => [number, number, number];
3016
- readonly molecule_distanceMatrix3d: (a: number) => [number, number, number];
4470
+ readonly molecule_distanceMatrix: (a: number, b: any) => [number, number, number];
4471
+ readonly molecule_distanceMatrix3d: (a: number, b: any) => [number, number, number];
3017
4472
  readonly molecule_distanceMatrix3dWithParams: (a: number, b: any) => [number, number, number];
3018
4473
  readonly molecule_distanceMatrixWithParams: (a: number, b: any) => [number, number, number];
3019
4474
  readonly molecule_exactMolecularWeight: (a: number) => [number, number, number];
3020
4475
  readonly molecule_exactMolecularWeightWithParams: (a: number, b: any) => [number, number, number];
3021
4476
  readonly molecule_findChiralCenters: (a: number, b: any) => [number, number, number];
3022
- readonly molecule_fingerprintAtomPair: (a: number) => [number, number, number];
3023
- readonly molecule_fingerprintAtomPairCount: (a: number) => [number, number, number];
4477
+ readonly molecule_fingerprintAtomPair: (a: number, b: any) => [number, number, number];
4478
+ readonly molecule_fingerprintAtomPairCount: (a: number, b: any) => [number, number, number];
3024
4479
  readonly molecule_fingerprintAtomPairCountWithParams: (a: number, b: number, c: any) => [number, number, number];
3025
- readonly molecule_fingerprintAtomPairSparse: (a: number) => [number, number, number];
3026
- readonly molecule_fingerprintAtomPairSparseCount: (a: number) => [number, number, number];
4480
+ readonly molecule_fingerprintAtomPairSparse: (a: number, b: any) => [number, number, number];
4481
+ readonly molecule_fingerprintAtomPairSparseCount: (a: number, b: any) => [number, number, number];
3027
4482
  readonly molecule_fingerprintAtomPairSparseCountWithParams: (a: number, b: number, c: any) => [number, number, number];
3028
4483
  readonly molecule_fingerprintAtomPairSparseWithParams: (a: number, b: number, c: any) => [number, number, number];
3029
4484
  readonly molecule_fingerprintAtomPairWithParams: (a: number, b: number, c: any) => [number, number, number];
@@ -3033,35 +4488,35 @@ export interface InitOutput {
3033
4488
  readonly molecule_fingerprintLayeredWithOutput: (a: number, b: any) => [number, number, number];
3034
4489
  readonly molecule_fingerprintLayeredWithOutputWithParams: (a: number, b: number) => [number, number, number];
3035
4490
  readonly molecule_fingerprintLayeredWithParams: (a: number, b: number) => [number, number, number];
3036
- readonly molecule_fingerprintMaccs: (a: number) => [number, number, number];
4491
+ readonly molecule_fingerprintMaccs: (a: number, b: any) => [number, number, number];
3037
4492
  readonly molecule_fingerprintMaccsRaw: (a: number) => [number, number, number];
3038
4493
  readonly molecule_fingerprintMaccsWithParams: (a: number, b: number) => [number, number, number];
3039
- readonly molecule_fingerprintMorgan: (a: number) => [number, number, number];
3040
- readonly molecule_fingerprintMorganCount: (a: number) => [number, number, number];
4494
+ readonly molecule_fingerprintMorgan: (a: number, b: any) => [number, number, number];
4495
+ readonly molecule_fingerprintMorganCount: (a: number, b: any) => [number, number, number];
3041
4496
  readonly molecule_fingerprintMorganCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
3042
4497
  readonly molecule_fingerprintMorganCountWithParams: (a: number, b: number, c: any) => [number, number, number];
3043
- readonly molecule_fingerprintMorganSparse: (a: number) => [number, number, number];
3044
- readonly molecule_fingerprintMorganSparseCount: (a: number) => [number, number, number];
4498
+ readonly molecule_fingerprintMorganSparse: (a: number, b: any) => [number, number, number];
4499
+ readonly molecule_fingerprintMorganSparseCount: (a: number, b: any) => [number, number, number];
3045
4500
  readonly molecule_fingerprintMorganSparseCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
3046
4501
  readonly molecule_fingerprintMorganSparseCountWithParams: (a: number, b: number, c: any) => [number, number, number];
3047
4502
  readonly molecule_fingerprintMorganSparseWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
3048
4503
  readonly molecule_fingerprintMorganSparseWithParams: (a: number, b: number, c: any) => [number, number, number];
3049
4504
  readonly molecule_fingerprintMorganWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
3050
4505
  readonly molecule_fingerprintMorganWithParams: (a: number, b: number, c: any) => [number, number, number];
3051
- readonly molecule_fingerprintPattern: (a: number) => [number, number, number];
4506
+ readonly molecule_fingerprintPattern: (a: number, b: any) => [number, number, number];
3052
4507
  readonly molecule_fingerprintPatternWithParams: (a: number, b: number) => [number, number, number];
3053
- readonly molecule_fingerprintTopological: (a: number) => [number, number, number];
3054
- readonly molecule_fingerprintTopologicalTorsion: (a: number) => [number, number, number];
3055
- readonly molecule_fingerprintTopologicalTorsionCount: (a: number) => [number, number, number];
3056
- readonly molecule_fingerprintTopologicalTorsionCountLegacy: (a: number) => [number, number, number];
4508
+ readonly molecule_fingerprintTopological: (a: number, b: any) => [number, number, number];
4509
+ readonly molecule_fingerprintTopologicalTorsion: (a: number, b: any) => [number, number, number];
4510
+ readonly molecule_fingerprintTopologicalTorsionCount: (a: number, b: any) => [number, number, number];
4511
+ readonly molecule_fingerprintTopologicalTorsionCountLegacy: (a: number, b: any) => [number, number, number];
3057
4512
  readonly molecule_fingerprintTopologicalTorsionCountLegacyWithParams: (a: number, b: number) => [number, number, number];
3058
4513
  readonly molecule_fingerprintTopologicalTorsionCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
3059
4514
  readonly molecule_fingerprintTopologicalTorsionCountWithParams: (a: number, b: number, c: any) => [number, number, number];
3060
- readonly molecule_fingerprintTopologicalTorsionLegacy: (a: number) => [number, number, number];
4515
+ readonly molecule_fingerprintTopologicalTorsionLegacy: (a: number, b: any) => [number, number, number];
3061
4516
  readonly molecule_fingerprintTopologicalTorsionLegacyWithParams: (a: number, b: number) => [number, number, number];
3062
- readonly molecule_fingerprintTopologicalTorsionSparse: (a: number) => [number, number, number];
3063
- readonly molecule_fingerprintTopologicalTorsionSparseCount: (a: number) => [number, number, number];
3064
- readonly molecule_fingerprintTopologicalTorsionSparseCountLegacy: (a: number) => [number, number, number];
4517
+ readonly molecule_fingerprintTopologicalTorsionSparse: (a: number, b: any) => [number, number, number];
4518
+ readonly molecule_fingerprintTopologicalTorsionSparseCount: (a: number, b: any) => [number, number, number];
4519
+ readonly molecule_fingerprintTopologicalTorsionSparseCountLegacy: (a: number, b: any) => [number, number, number];
3065
4520
  readonly molecule_fingerprintTopologicalTorsionSparseCountLegacyWithParams: (a: number, b: number) => [number, number, number];
3066
4521
  readonly molecule_fingerprintTopologicalTorsionSparseCountWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
3067
4522
  readonly molecule_fingerprintTopologicalTorsionSparseCountWithParams: (a: number, b: number, c: any) => [number, number, number];
@@ -3069,29 +4524,32 @@ export interface InitOutput {
3069
4524
  readonly molecule_fingerprintTopologicalTorsionSparseWithParams: (a: number, b: number, c: any) => [number, number, number];
3070
4525
  readonly molecule_fingerprintTopologicalTorsionWithGenerator: (a: number, b: number, c: any, d: any) => [number, number, number];
3071
4526
  readonly molecule_fingerprintTopologicalTorsionWithParams: (a: number, b: number, c: any) => [number, number, number];
3072
- readonly molecule_fingerprintTopologicalWithOutput: (a: number) => [number, number, number];
4527
+ readonly molecule_fingerprintTopologicalWithOutput: (a: number, b: any, c: any) => [number, number, number];
3073
4528
  readonly molecule_fingerprintTopologicalWithOutputWithParams: (a: number, b: number, c: number) => [number, number, number];
3074
4529
  readonly molecule_fingerprintTopologicalWithParams: (a: number, b: number) => [number, number, number];
3075
4530
  readonly molecule_fractionCsp3: (a: number) => [number, number, number];
3076
4531
  readonly molecule_fragments: (a: number) => [number, number, number, number];
3077
- readonly molecule_fromMol: (a: number, b: number) => [number, number, number];
3078
- readonly molecule_fromMol2: (a: number, b: number) => [number, number, number];
4532
+ readonly molecule_fromMol: (a: number, b: number, c: any) => [number, number, number];
4533
+ readonly molecule_fromMol2: (a: number, b: number, c: any) => [number, number, number];
3079
4534
  readonly molecule_fromMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
3080
4535
  readonly molecule_fromMolWithParams: (a: number, b: number, c: any) => [number, number, number];
3081
- readonly molecule_fromSdf: (a: number, b: number) => [number, number, number];
4536
+ readonly molecule_fromParts: (a: number, b: number, c: number) => [number, number, number];
4537
+ readonly molecule_fromSdf: (a: number, b: number, c: any) => [number, number, number];
3082
4538
  readonly molecule_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
3083
- readonly molecule_fromSmiles: (a: number, b: number) => [number, number, number];
4539
+ readonly molecule_fromSmiles: (a: number, b: number, c: any) => [number, number, number];
3084
4540
  readonly molecule_fromSmilesWithParams: (a: number, b: number, c: number) => [number, number, number];
3085
4541
  readonly molecule_fromSmilesWithSanitize: (a: number, b: number, c: any) => [number, number, number];
3086
4542
  readonly molecule_fromXyzBlock: (a: number, b: number) => [number, number, number];
3087
4543
  readonly molecule_hallKierAlpha: (a: number) => [number, number, number];
3088
4544
  readonly molecule_hallKierAlphaWithContributions: (a: number) => [number, number, number];
4545
+ readonly molecule_has2dCoordinates: (a: number) => number;
3089
4546
  readonly molecule_hasSubstructMatch: (a: number, b: any, c: any) => [number, number, number];
3090
4547
  readonly molecule_hasSubstructMatchWithParams: (a: number, b: any, c: any) => [number, number, number];
4548
+ readonly molecule_hasValenceViolation: (a: number, b: any) => [number, number, number];
3091
4549
  readonly molecule_kappa1: (a: number) => [number, number, number];
3092
4550
  readonly molecule_kappa2: (a: number) => [number, number, number];
3093
4551
  readonly molecule_kappa3: (a: number) => [number, number, number];
3094
- readonly molecule_kekulizeBonds: (a: number) => [number, number];
4552
+ readonly molecule_kekulizeBonds: (a: number, b: any) => [number, number];
3095
4553
  readonly molecule_kekulizeBondsWithParams: (a: number, b: any) => [number, number];
3096
4554
  readonly molecule_labuteAsa: (a: number) => [number, number, number];
3097
4555
  readonly molecule_labuteAsaContributions: (a: number) => [number, number, number];
@@ -3137,26 +4595,39 @@ export interface InitOutput {
3137
4595
  readonly molecule_numSaturatedRings: (a: number) => [number, number, number];
3138
4596
  readonly molecule_numSpiroAtoms: (a: number) => [number, number, number];
3139
4597
  readonly molecule_numUnspecifiedAtomStereoCenters: (a: number) => [number, number, number];
4598
+ readonly molecule_perceiveStereochemistry: (a: number) => [number, number];
3140
4599
  readonly molecule_phi: (a: number) => [number, number, number];
4600
+ readonly molecule_potentialStereo: (a: number, b: any) => [number, number, number];
4601
+ readonly molecule_potentialStereoWithParams: (a: number, b: number) => [number, number, number];
4602
+ readonly molecule_properties: (a: number) => number;
4603
+ readonly molecule_property: (a: number, b: number, c: number) => any;
3141
4604
  readonly molecule_propertyKeys: (a: number) => [number, number, number, number];
3142
4605
  readonly molecule_propertyOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
3143
4606
  readonly molecule_qed: (a: number) => [number, number, number];
3144
- readonly molecule_readMol: (a: number, b: number) => [number, number, number];
3145
- readonly molecule_readMol2: (a: number, b: number) => [number, number, number];
4607
+ readonly molecule_readMol: (a: number, b: number, c: any) => [number, number, number];
4608
+ readonly molecule_readMol2: (a: number, b: number, c: any) => [number, number, number];
3146
4609
  readonly molecule_readMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
3147
4610
  readonly molecule_readMolWithParams: (a: number, b: number, c: any) => [number, number, number];
3148
- readonly molecule_readSdf: (a: number, b: number) => [number, number, number];
4611
+ readonly molecule_readSdf: (a: number, b: number, c: any) => [number, number, number];
3149
4612
  readonly molecule_readSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
3150
4613
  readonly molecule_readXyz: (a: number, b: number) => [number, number, number];
3151
- readonly molecule_removeHydrogens: (a: number) => [number, number];
4614
+ readonly molecule_removeHydrogens: (a: number, b: any) => [number, number];
3152
4615
  readonly molecule_removeHydrogensWithParams: (a: number, b: any) => [number, number];
3153
- readonly molecule_sanitize: (a: number) => [number, number, number];
4616
+ readonly molecule_sanitize: (a: number, b: any) => [number, number, number];
3154
4617
  readonly molecule_sanitizeWithParams: (a: number, b: any) => [number, number, number];
3155
4618
  readonly molecule_sanitizeWithParams_: (a: number, b: any) => [number, number];
3156
- readonly molecule_sanitize_: (a: number) => [number, number];
4619
+ readonly molecule_sanitize_: (a: number, b: any) => [number, number];
3157
4620
  readonly molecule_sdfDataFieldNames: (a: number) => [number, number, number, number];
3158
4621
  readonly molecule_sdfDataFieldOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
4622
+ readonly molecule_set2dCoordinates: (a: number, b: any, c: any) => [number, number];
4623
+ readonly molecule_set2dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number];
4624
+ readonly molecule_set3dCoordinates: (a: number, b: any, c: any) => [number, number];
4625
+ readonly molecule_set3dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number];
4626
+ readonly molecule_setAtomPosition: (a: number, b: any, c: any, d: any) => [number, number];
4627
+ readonly molecule_setAtomPositionWithParams: (a: number, b: any, c: any, d: number) => [number, number];
3159
4628
  readonly molecule_setAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number];
4629
+ readonly molecule_setOnly3dConformer: (a: number, b: any, c: any) => [number, number, number];
4630
+ readonly molecule_setOnly3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
3160
4631
  readonly molecule_slogpVsa: (a: number) => [number, number, number, number];
3161
4632
  readonly molecule_slogpVsa1: (a: number) => [number, number, number];
3162
4633
  readonly molecule_slogpVsa10: (a: number) => [number, number, number];
@@ -3188,79 +4659,112 @@ export interface InitOutput {
3188
4659
  readonly molecule_substructMatches: (a: number, b: any, c: any) => [number, number, number, number];
3189
4660
  readonly molecule_substructMatchesCompiled: (a: number, b: any) => [number, number, number, number];
3190
4661
  readonly molecule_substructMatchesWithParams: (a: number, b: any, c: any) => [number, number, number, number];
3191
- readonly molecule_toMol: (a: number) => [number, number, number, number];
4662
+ readonly molecule_tetrahedralStereo: (a: number) => [number, number, number];
4663
+ readonly molecule_toBuilder: (a: number) => number;
4664
+ readonly molecule_toCxSmarts: (a: number, b: any) => [number, number, number, number];
4665
+ readonly molecule_toCxSmartsWithParams: (a: number, b: number) => [number, number, number, number];
4666
+ readonly molecule_toCxSmiles: (a: number, b: any) => [number, number, number, number];
4667
+ readonly molecule_toCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
4668
+ readonly molecule_toFragmentCxSmiles: (a: number, b: any, c: any) => [number, number, number, number];
4669
+ readonly molecule_toFragmentCxSmilesWithParams: (a: number, b: number) => [number, number, number, number];
4670
+ readonly molecule_toFragmentSmiles: (a: number, b: any, c: any) => [number, number, number, number];
4671
+ readonly molecule_toFragmentSmilesWithParams: (a: number, b: number) => [number, number, number, number];
4672
+ readonly molecule_toMol: (a: number, b: any) => [number, number, number, number];
3192
4673
  readonly molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
3193
- readonly molecule_toSdf: (a: number) => [number, number, number, number];
3194
- readonly molecule_toSdf2d: (a: number) => [number, number, number, number];
4674
+ readonly molecule_toRandomSmiles: (a: number, b: any, c: any, d: any) => [number, number, number];
4675
+ readonly molecule_toRandomSmilesWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
4676
+ readonly molecule_toSdf: (a: number, b: any) => [number, number, number, number];
4677
+ readonly molecule_toSdf2d: (a: number, b: any) => [number, number, number, number];
3195
4678
  readonly molecule_toSdf2dWithParams: (a: number, b: any) => [number, number, number, number];
3196
- readonly molecule_toSdf3d: (a: number) => [number, number, number, number];
4679
+ readonly molecule_toSdf3d: (a: number, b: any) => [number, number, number, number];
3197
4680
  readonly molecule_toSdf3dWithParams: (a: number, b: any) => [number, number, number, number];
3198
4681
  readonly molecule_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
3199
- readonly molecule_toSmiles: (a: number) => [number, number, number, number];
3200
- readonly molecule_toXyz: (a: number) => [number, number, number, number];
4682
+ readonly molecule_toSmarts: (a: number, b: any) => [number, number, number, number];
4683
+ readonly molecule_toSmartsWithParams: (a: number, b: number) => [number, number, number, number];
4684
+ readonly molecule_toSmiles: (a: number, b: any) => [number, number, number, number];
4685
+ readonly molecule_toSmilesWithParams: (a: number, b: number) => [number, number, number, number];
4686
+ readonly molecule_toXyz: (a: number, b: any) => [number, number, number, number];
3201
4687
  readonly molecule_toXyzWithParams: (a: number, b: any) => [number, number, number, number];
3202
4688
  readonly molecule_topologicalTorsionIds: (a: number) => [number, number, number];
3203
4689
  readonly molecule_topologicalTorsionIdsWithParams: (a: number, b: any) => [number, number, number];
3204
4690
  readonly molecule_topologicalTorsionPathScore: (a: number, b: any, c: any, d: any) => [bigint, number, number];
4691
+ readonly molecule_topology: (a: number) => number;
3205
4692
  readonly molecule_totalAtomCount: (a: number) => [number, number, number];
3206
4693
  readonly molecule_tpsa: (a: number) => [number, number, number];
3207
4694
  readonly molecule_tpsaWithParams: (a: number, b: any, c: any) => [number, number, number];
3208
- readonly molecule_withAssignedAromaticity: (a: number) => [number, number, number];
4695
+ readonly molecule_with2dCoordinateBlock: (a: number, b: any, c: any) => [number, number, number];
4696
+ readonly molecule_with2dCoordinateBlockWithParams: (a: number, b: any, c: number) => [number, number, number];
4697
+ readonly molecule_with3dCoordinates: (a: number, b: any, c: any) => [number, number, number];
4698
+ readonly molecule_with3dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number, number];
4699
+ readonly molecule_withAdded3dConformer: (a: number, b: any, c: any) => [number, number, number];
4700
+ readonly molecule_withAdded3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
4701
+ readonly molecule_withAssignedAromaticity: (a: number, b: any) => [number, number, number];
3209
4702
  readonly molecule_withAssignedAromaticityWithParams: (a: number, b: number) => [number, number, number];
3210
4703
  readonly molecule_withAssignedRadicals: (a: number) => [number, number, number];
3211
- readonly molecule_withAssignedRingFamilies: (a: number) => [number, number, number];
4704
+ readonly molecule_withAssignedRingFamilies: (a: number, b: any) => [number, number, number];
3212
4705
  readonly molecule_withAssignedRingFamiliesWithParams: (a: number, b: any) => [number, number, number];
3213
4706
  readonly molecule_withAssignedRings: (a: number) => [number, number, number];
3214
- readonly molecule_withAssignedValence: (a: number) => [number, number, number];
4707
+ readonly molecule_withAssignedValence: (a: number, b: any) => [number, number, number];
3215
4708
  readonly molecule_withAssignedValenceWithParams: (a: number, b: number) => [number, number, number];
3216
4709
  readonly molecule_withAtomPairAtomCode: (a: number, b: any, c: any, d: any, e: any) => [number, number, number];
4710
+ readonly molecule_withAtomPosition: (a: number, b: any, c: any, d: any) => [number, number, number];
4711
+ readonly molecule_withAtomPositionWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
3217
4712
  readonly molecule_withAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number, number];
3218
- readonly molecule_withHydrogens: (a: number) => [number, number, number];
4713
+ readonly molecule_withChiralTagsFromStructure: (a: number, b: any) => [number, number, number];
4714
+ readonly molecule_withChiralTagsFromStructureWithParams: (a: number, b: number) => [number, number, number];
4715
+ readonly molecule_withCipLabels: (a: number, b: any) => [number, number, number];
4716
+ readonly molecule_withCipLabelsWithOptions: (a: number, b: number) => [number, number, number];
4717
+ readonly molecule_withCleared3dConformers: (a: number) => [number, number, number];
4718
+ readonly molecule_withHydrogens: (a: number, b: any) => [number, number, number];
3219
4719
  readonly molecule_withHydrogensWithParams: (a: number, b: any) => [number, number, number];
3220
- readonly molecule_withKekulizedBonds: (a: number) => [number, number, number];
4720
+ readonly molecule_withKekulizedBonds: (a: number, b: any) => [number, number, number];
3221
4721
  readonly molecule_withKekulizedBondsWithParams: (a: number, b: any) => [number, number, number];
3222
4722
  readonly molecule_withName: (a: number, b: number, c: number) => [number, number, number];
4723
+ readonly molecule_withOnly3dConformer: (a: number, b: any, c: any) => [number, number, number];
4724
+ readonly molecule_withOnly3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
3223
4725
  readonly molecule_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
3224
4726
  readonly molecule_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
3225
- readonly molecule_withoutHydrogens: (a: number) => [number, number, number];
4727
+ readonly molecule_withoutHydrogens: (a: number, b: any) => [number, number, number];
3226
4728
  readonly molecule_withoutHydrogensWithParams: (a: number, b: any) => [number, number, number];
3227
- readonly molecule_writeMol: (a: number, b: number, c: number) => [number, number];
4729
+ readonly molecule_writeMol: (a: number, b: number, c: number, d: any) => [number, number];
3228
4730
  readonly molecule_writeMolWithParams: (a: number, b: number, c: number, d: any) => [number, number];
3229
- readonly molecule_writeSdf: (a: number, b: number, c: number) => [number, number];
3230
- readonly molecule_writeSdfFiles: (a: number, b: number, c: number, d: any) => [number, number, number, number];
4731
+ readonly molecule_writeSdf: (a: number, b: number, c: number, d: any) => [number, number];
4732
+ readonly molecule_writeSdfFiles: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
3231
4733
  readonly molecule_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number, number];
3232
4734
  readonly molecule_writeSdfWithParams: (a: number, b: number, c: number, d: any) => [number, number];
3233
- readonly molecule_writeXyz: (a: number, b: number, c: number) => [number, number];
4735
+ readonly molecule_writeXyz: (a: number, b: number, c: number, d: any) => [number, number];
3234
4736
  readonly molecule_writeXyzWithParams: (a: number, b: number, c: number, d: any) => [number, number];
3235
4737
  readonly moleculebatch_errorMode: (a: number) => number;
3236
4738
  readonly moleculebatch_errors: (a: number) => [number, number];
3237
- readonly moleculebatch_fingerprintAtomPairCountList: (a: number) => [number, number, number];
4739
+ readonly moleculebatch_fingerprintAtomPairCountList: (a: number, b: any, c: any) => [number, number, number];
3238
4740
  readonly moleculebatch_fingerprintAtomPairCountListWithParams: (a: number, b: number, c: number) => [number, number, number];
3239
- readonly moleculebatch_fingerprintAtomPairList: (a: number) => [number, number, number];
4741
+ readonly moleculebatch_fingerprintAtomPairList: (a: number, b: any, c: any) => [number, number, number];
3240
4742
  readonly moleculebatch_fingerprintAtomPairListWithParams: (a: number, b: number, c: number) => [number, number, number];
3241
- readonly moleculebatch_fingerprintAtomPairSparseBitsList: (a: number) => [number, number, number];
4743
+ readonly moleculebatch_fingerprintAtomPairSparseBitsList: (a: number, b: any, c: any) => [number, number, number];
3242
4744
  readonly moleculebatch_fingerprintAtomPairSparseBitsListWithParams: (a: number, b: number, c: number) => [number, number, number];
3243
- readonly moleculebatch_fingerprintAtomPairSparseCountList: (a: number) => [number, number, number];
4745
+ readonly moleculebatch_fingerprintAtomPairSparseCountList: (a: number, b: any, c: any) => [number, number, number];
3244
4746
  readonly moleculebatch_fingerprintAtomPairSparseCountListWithParams: (a: number, b: number, c: number) => [number, number, number];
3245
- readonly moleculebatch_fingerprintAtomPairWithOutputList: (a: number) => [number, number, number];
4747
+ readonly moleculebatch_fingerprintAtomPairWithOutputList: (a: number, b: any, c: any) => [number, number, number];
3246
4748
  readonly moleculebatch_fingerprintAtomPairWithOutputListWithParams: (a: number, b: number, c: any, d: number) => [number, number, number];
3247
- readonly moleculebatch_fingerprintLayeredList: (a: number) => [number, number, number];
4749
+ readonly moleculebatch_fingerprintLayeredList: (a: number, b: any, c: any) => [number, number, number];
3248
4750
  readonly moleculebatch_fingerprintLayeredListWithParams: (a: number, b: number, c: number) => [number, number, number];
3249
- readonly moleculebatch_fingerprintLayeredWithOutputList: (a: number) => [number, number, number];
4751
+ readonly moleculebatch_fingerprintLayeredWithOutputList: (a: number, b: any, c: any) => [number, number, number];
3250
4752
  readonly moleculebatch_fingerprintLayeredWithOutputListWithParams: (a: number, b: number, c: number) => [number, number, number];
3251
- readonly moleculebatch_fingerprintMorganList: (a: number) => [number, number, number];
4753
+ readonly moleculebatch_fingerprintMorganList: (a: number, b: any, c: any) => [number, number, number];
3252
4754
  readonly moleculebatch_fingerprintMorganListWithGeneratorParams: (a: number, b: number, c: any, d: any, e: number, f: number) => [number, number, number];
3253
4755
  readonly moleculebatch_fingerprintMorganListWithParams: (a: number, b: number, c: number) => [number, number, number];
3254
- readonly moleculebatch_fingerprintMorganWithOutputList: (a: number) => [number, number, number];
4756
+ readonly moleculebatch_fingerprintMorganWithOutputList: (a: number, b: any, c: any) => [number, number, number];
3255
4757
  readonly moleculebatch_fingerprintMorganWithOutputListWithGeneratorParams: (a: number, b: number, c: any, d: any, e: number, f: any, g: number) => [number, number, number];
3256
4758
  readonly moleculebatch_fingerprintMorganWithOutputListWithParams: (a: number, b: number, c: any, d: number) => [number, number, number];
3257
- readonly moleculebatch_fingerprintPatternList: (a: number) => [number, number, number];
4759
+ readonly moleculebatch_fingerprintPatternList: (a: number, b: any, c: any) => [number, number, number];
3258
4760
  readonly moleculebatch_fingerprintPatternListWithParams: (a: number, b: number, c: number) => [number, number, number];
4761
+ readonly moleculebatch_fingerprintTopologicalTorsionList: (a: number, b: any, c: any) => [number, number, number];
4762
+ readonly moleculebatch_fingerprintTopologicalTorsionListWithParams: (a: number, b: number, c: number) => [number, number, number];
3259
4763
  readonly moleculebatch_fromDatasetIndices: (a: any, b: any, c: any) => [number, number, number];
3260
4764
  readonly moleculebatch_fromRecords: (a: any, b: number) => [number, number, number];
3261
- readonly moleculebatch_fromSdfRecords: (a: number, b: number) => [number, number, number];
4765
+ readonly moleculebatch_fromSdfRecords: (a: number, b: number, c: any) => [number, number, number];
3262
4766
  readonly moleculebatch_fromSdfRecordsWithParams: (a: number, b: number, c: any, d: any, e: any) => [number, number, number];
3263
- readonly moleculebatch_fromSmilesList: (a: any) => [number, number, number];
4767
+ readonly moleculebatch_fromSmilesList: (a: any, b: any, c: any) => [number, number, number];
3264
4768
  readonly moleculebatch_fromSmilesListWithParams: (a: any, b: number, c: number) => [number, number, number];
3265
4769
  readonly moleculebatch_get: (a: number, b: any) => [number, number, number];
3266
4770
  readonly moleculebatch_invalidCount: (a: number) => number;
@@ -3269,35 +4773,77 @@ export interface InitOutput {
3269
4773
  readonly moleculebatch_len: (a: number) => number;
3270
4774
  readonly moleculebatch_parallelJobs: (a: number) => any;
3271
4775
  readonly moleculebatch_progressBar: (a: number) => any;
3272
- readonly moleculebatch_readSdf: (a: number, b: number) => [number, number, number];
4776
+ readonly moleculebatch_readSdf: (a: number, b: number, c: any) => [number, number, number];
3273
4777
  readonly moleculebatch_readSdfWithParams: (a: number, b: number, c: any, d: any, e: any, f: any) => [number, number, number];
3274
4778
  readonly moleculebatch_records: (a: number) => [number, number];
3275
- readonly moleculebatch_sanitize: (a: number) => [number, number, number];
4779
+ readonly moleculebatch_sanitize: (a: number, b: any, c: any) => [number, number, number];
3276
4780
  readonly moleculebatch_sanitizeWithParams: (a: number, b: number, c: number) => [number, number, number];
3277
4781
  readonly moleculebatch_toList: (a: number) => any;
3278
- readonly moleculebatch_toSmilesList: (a: number) => [number, number, number];
4782
+ readonly moleculebatch_toSmilesList: (a: number, b: any, c: any) => [number, number, number];
3279
4783
  readonly moleculebatch_toSmilesListWithParams: (a: number, b: number, c: number) => [number, number, number];
3280
4784
  readonly moleculebatch_validCount: (a: number) => number;
3281
4785
  readonly moleculebatch_validMask: (a: number) => any;
3282
- readonly moleculebatch_withHydrogens: (a: number) => [number, number, number];
4786
+ readonly moleculebatch_withHydrogens: (a: number, b: any, c: any) => [number, number, number];
3283
4787
  readonly moleculebatch_withHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
3284
- readonly moleculebatch_withKekulizedBonds: (a: number) => [number, number, number];
4788
+ readonly moleculebatch_withKekulizedBonds: (a: number, b: any, c: any) => [number, number, number];
3285
4789
  readonly moleculebatch_withKekulizedBondsWithParams: (a: number, b: number, c: number) => [number, number, number];
3286
4790
  readonly moleculebatch_withParallelJobs: (a: number, b: any) => [number, number, number];
3287
4791
  readonly moleculebatch_withProgressBar: (a: number, b: any) => [number, number, number];
3288
4792
  readonly moleculebatch_withValidRecords: (a: number) => number;
3289
- readonly moleculebatch_withoutHydrogens: (a: number) => [number, number, number];
4793
+ readonly moleculebatch_withoutHydrogens: (a: number, b: any, c: any) => [number, number, number];
3290
4794
  readonly moleculebatch_withoutHydrogensWithParams: (a: number, b: number, c: number) => [number, number, number];
3291
- readonly moleculebatch_writeSdf: (a: number, b: number, c: number) => [number, number, number];
3292
- readonly moleculebatch_writeSdfFiles: (a: number, b: number, c: number) => [number, number, number];
4795
+ readonly moleculebatch_writeSdf: (a: number, b: number, c: number, d: any) => [number, number, number];
4796
+ readonly moleculebatch_writeSdfFiles: (a: number, b: number, c: number, d: any) => [number, number, number];
3293
4797
  readonly moleculebatch_writeSdfFilesWithParams: (a: number, b: number, c: number, d: any, e: any, f: any) => [number, number, number];
3294
4798
  readonly moleculebatch_writeSdfWithParams: (a: number, b: number, c: number, d: any, e: any) => [number, number, number];
4799
+ readonly moleculebuilder_add2dConformer: (a: number, b: any) => [number, number, number];
4800
+ readonly moleculebuilder_add3dConformer: (a: number, b: any) => [number, number, number];
4801
+ readonly moleculebuilder_addAtom: (a: number, b: number) => number;
4802
+ readonly moleculebuilder_addBond: (a: number, b: number) => [number, number, number];
4803
+ readonly moleculebuilder_addStereoGroup: (a: number, b: number) => [number, number, number];
4804
+ readonly moleculebuilder_addSubstanceGroup: (a: number, b: number) => [number, number, number];
4805
+ readonly moleculebuilder_atoms: (a: number) => any;
4806
+ readonly moleculebuilder_bondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
4807
+ readonly moleculebuilder_bonds: (a: number) => any;
4808
+ readonly moleculebuilder_build: (a: number) => [number, number, number];
4809
+ readonly moleculebuilder_coordinates: (a: number) => number;
4810
+ readonly moleculebuilder_degree: (a: number, b: any) => [number, number, number];
4811
+ readonly moleculebuilder_fromParts: (a: number, b: number, c: number) => number;
4812
+ readonly moleculebuilder_neighborBonds: (a: number, b: any) => [number, number, number];
4813
+ readonly moleculebuilder_new: () => number;
4814
+ readonly moleculebuilder_properties: (a: number) => number;
4815
+ readonly moleculebuilder_removeBondBetweenAtoms: (a: number, b: any, c: any) => [number, number, number];
4816
+ readonly moleculebuilder_set2dCoordinates: (a: number, b: any) => [number, number];
4817
+ readonly moleculebuilder_setAtomFormalCharge: (a: number, b: any, c: any) => [number, number];
4818
+ readonly moleculebuilder_setBondOrder: (a: number, b: any, c: any) => [number, number];
4819
+ readonly moleculebuilder_stereoGroups: (a: number) => any;
4820
+ readonly moleculebuilder_substanceGroups: (a: number) => any;
4821
+ readonly moleculebuilder_withName: (a: number, b: number, c: number) => number;
4822
+ readonly moleculebuilder_withProperties: (a: number, b: number) => number;
4823
+ readonly moleculebuilder_withProperty: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
4824
+ readonly moleculebuilder_withSdfDataField: (a: number, b: number, c: number, d: number, e: number) => number;
3295
4825
  readonly moleculehasherror_actual: (a: number) => any;
3296
4826
  readonly moleculehasherror_atomCount: (a: number) => any;
3297
4827
  readonly moleculehasherror_cause: (a: number) => any;
3298
4828
  readonly moleculehasherror_domain: (a: number) => [number, number];
3299
4829
  readonly moleculehasherror_kind: (a: number) => [number, number];
3300
4830
  readonly moleculehasherror_message: (a: number) => [number, number];
4831
+ readonly moleculeopspec_access: (a: number) => [number, number, number];
4832
+ readonly moleculeopspec_autoRemap: (a: number) => number;
4833
+ readonly moleculeopspec_cipState: (a: number) => [number, number];
4834
+ readonly moleculeopspec_derivedEffects: (a: number) => [number, number, number];
4835
+ readonly moleculeopspec_domain: (a: number) => [number, number];
4836
+ readonly moleculeopspec_implFn: (a: number) => [number, number];
4837
+ readonly moleculeopspec_ioRoundtrip: (a: number) => number;
4838
+ readonly moleculeopspec_kind: (a: number) => [number, number];
4839
+ readonly moleculeopspec_mayMutate: (a: number) => number;
4840
+ readonly moleculeopspec_method: (a: number) => [number, number];
4841
+ readonly moleculeopspec_output: (a: number) => [number, number];
4842
+ readonly moleculeopspec_parity: (a: number) => number;
4843
+ readonly moleculeopspec_requiresMapping: (a: number) => [number, number];
4844
+ readonly moleculeopspec_resultType: (a: number) => [number, number];
4845
+ readonly moleculeopspec_semanticPreconditions: (a: number) => number;
4846
+ readonly moleculeopspec_status: (a: number) => number;
3301
4847
  readonly moleculeproperties_computedPropNames: (a: number) => [number, number, number];
3302
4848
  readonly moleculeproperties_isPropComputed: (a: number, b: number, c: number) => [number, number, number];
3303
4849
  readonly moleculeproperties_name: (a: number) => [number, number, number];
@@ -3322,6 +4868,8 @@ export interface InitOutput {
3322
4868
  readonly morganbondinvariantsgenerator_construct: (a: any, b: any) => [number, number, number];
3323
4869
  readonly morganbondinvariantsgenerator_includeChirality: (a: number) => number;
3324
4870
  readonly morganbondinvariantsgenerator_new: (a: any, b: any) => [number, number, number];
4871
+ readonly morganbondinvariantsgenerator_set_includeChirality: (a: number, b: any) => [number, number];
4872
+ readonly morganbondinvariantsgenerator_set_useBondTypes: (a: number, b: any) => [number, number];
3325
4873
  readonly morganbondinvariantsgenerator_useBondTypes: (a: number) => number;
3326
4874
  readonly morgancallparams_conformerId: (a: number) => number;
3327
4875
  readonly morgancallparams_construct: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
@@ -3330,6 +4878,11 @@ export interface InitOutput {
3330
4878
  readonly morgancallparams_fromAtoms: (a: number) => any;
3331
4879
  readonly morgancallparams_ignoreAtoms: (a: number) => any;
3332
4880
  readonly morgancallparams_new: (a: any, b: any, c: any, d: any, e: any) => [number, number, number];
4881
+ readonly morgancallparams_set_conformerId: (a: number, b: any) => [number, number];
4882
+ readonly morgancallparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
4883
+ readonly morgancallparams_set_customBondInvariants: (a: number, b: any) => [number, number];
4884
+ readonly morgancallparams_set_fromAtoms: (a: number, b: any) => [number, number];
4885
+ readonly morgancallparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
3333
4886
  readonly morganfingerprintgenerator_construct: (a: any, b: any, c: any) => [number, number, number];
3334
4887
  readonly morganfingerprintgenerator_counts: (a: number, b: any, c: any) => [number, number, number];
3335
4888
  readonly morganfingerprintgenerator_fingerprints: (a: number, b: any, c: any) => [number, number, number];
@@ -3348,6 +4901,13 @@ export interface InitOutput {
3348
4901
  readonly morganfingerprintparams_ignoreAtoms: (a: number) => any;
3349
4902
  readonly morganfingerprintparams_invariants: (a: number) => number;
3350
4903
  readonly morganfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
4904
+ readonly morganfingerprintparams_set_conformerId: (a: number, b: any) => [number, number];
4905
+ readonly morganfingerprintparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
4906
+ readonly morganfingerprintparams_set_customBondInvariants: (a: number, b: any) => [number, number];
4907
+ readonly morganfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
4908
+ readonly morganfingerprintparams_set_generator: (a: number, b: any) => [number, number];
4909
+ readonly morganfingerprintparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
4910
+ readonly morganfingerprintparams_set_invariants: (a: number, b: any) => [number, number];
3351
4911
  readonly morganinvariants_connectivity: () => number;
3352
4912
  readonly morganinvariants_features: () => number;
3353
4913
  readonly morganparams_bitsPerFeature: (a: number) => number;
@@ -3361,6 +4921,16 @@ export interface InitOutput {
3361
4921
  readonly morganparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any) => [number, number, number];
3362
4922
  readonly morganparams_onlyNonzeroInvariants: (a: number) => number;
3363
4923
  readonly morganparams_radius: (a: number) => number;
4924
+ readonly morganparams_set_bitsPerFeature: (a: number, b: any) => [number, number];
4925
+ readonly morganparams_set_countBounds: (a: number, b: any) => [number, number];
4926
+ readonly morganparams_set_countSimulation: (a: number, b: any) => [number, number];
4927
+ readonly morganparams_set_fpSize: (a: number, b: any) => [number, number];
4928
+ readonly morganparams_set_includeChirality: (a: number, b: any) => [number, number];
4929
+ readonly morganparams_set_includeRedundantEnvironments: (a: number, b: any) => [number, number];
4930
+ readonly morganparams_set_includeRingMembership: (a: number, b: any) => [number, number];
4931
+ readonly morganparams_set_onlyNonzeroInvariants: (a: number, b: any) => [number, number];
4932
+ readonly morganparams_set_radius: (a: number, b: any) => [number, number];
4933
+ readonly morganparams_set_useBondTypes: (a: number, b: any) => [number, number];
3364
4934
  readonly morganparams_toJson: (a: number) => [number, number];
3365
4935
  readonly morganparams_useBondTypes: (a: number) => number;
3366
4936
  readonly morganparams_withJson: (a: number, b: number, c: number) => [number, number, number];
@@ -3393,7 +4963,23 @@ export interface InitOutput {
3393
4963
  readonly morgansettings_set_includeRedundantEnvironments: (a: number, b: any) => [number, number];
3394
4964
  readonly morgansettings_set_onlyNonzeroInvariants: (a: number, b: any) => [number, number];
3395
4965
  readonly morgansettings_set_radius: (a: number, b: any) => [number, number];
3396
- readonly parseSmarts: (a: number, b: number) => [number, number, number];
4966
+ readonly operationInvariant: (a: number, b: number) => any;
4967
+ readonly operationInvariantMatrix: () => any;
4968
+ readonly operationParity: (a: number, b: number) => any;
4969
+ readonly operationSpec: (a: number, b: number) => any;
4970
+ readonly operationSpecs: () => any;
4971
+ readonly operationerror_cause: (a: number) => [number, number, number];
4972
+ readonly operationerror_domain: (a: number) => [number, number];
4973
+ readonly operationerror_kind: (a: number) => [number, number];
4974
+ readonly operationerror_message: (a: number) => [number, number];
4975
+ readonly operationinvariantentry_operation: (a: number) => number;
4976
+ readonly operationinvariantentry_profile: (a: number) => [number, number];
4977
+ readonly parityMatrix: () => any;
4978
+ readonly paritymatrixentry_feature: (a: number) => number;
4979
+ readonly paritymatrixentry_operation: (a: number) => number;
4980
+ readonly paritymatrixentry_profile: (a: number) => [number, number];
4981
+ readonly paritymatrixentry_rdkitVersion: (a: number) => any;
4982
+ readonly parseSmarts: (a: number, b: number, c: any) => [number, number, number];
3397
4983
  readonly parseSmartsWithParams: (a: number, b: number, c: number) => [number, number, number];
3398
4984
  readonly patternfingerprinterror_cause: (a: number) => any;
3399
4985
  readonly patternfingerprinterror_domain: (a: number) => [number, number];
@@ -3401,7 +4987,33 @@ export interface InitOutput {
3401
4987
  readonly patternfingerprinterror_message: (a: number) => [number, number];
3402
4988
  readonly patternfingerprintparams_nBits: (a: number) => number;
3403
4989
  readonly patternfingerprintparams_new: (a: any, b: any) => [number, number, number];
4990
+ readonly patternfingerprintparams_set_nBits: (a: number, b: any) => [number, number];
4991
+ readonly patternfingerprintparams_set_tautomeric: (a: number, b: any) => [number, number];
3404
4992
  readonly patternfingerprintparams_tautomeric: (a: number) => number;
4993
+ readonly potentialstereocenter_index: (a: number) => number;
4994
+ readonly potentialstereocenter_kind: (a: number) => [number, number];
4995
+ readonly potentialstereoerror_cause: (a: number) => [number, number, number];
4996
+ readonly potentialstereoerror_domain: (a: number) => [number, number];
4997
+ readonly potentialstereoerror_kind: (a: number) => [number, number];
4998
+ readonly potentialstereoerror_message: (a: number) => [number, number];
4999
+ readonly potentialstereoinfo_centeredOn: (a: number) => number;
5000
+ readonly potentialstereoinfo_controllingAtoms: (a: number) => any;
5001
+ readonly potentialstereoinfo_descriptor: (a: number) => number;
5002
+ readonly potentialstereoinfo_permutation: (a: number) => number;
5003
+ readonly potentialstereoinfo_specified: (a: number) => number;
5004
+ readonly potentialstereoinfo_stereoType: (a: number) => number;
5005
+ readonly potentialstereoparams_allowNontetrahedral: (a: number) => number;
5006
+ readonly potentialstereoparams_clean: (a: number) => number;
5007
+ readonly potentialstereoparams_flagPossible: (a: number) => number;
5008
+ readonly potentialstereoparams_new: (a: any, b: any, c: any) => [number, number, number];
5009
+ readonly potentialstereoparams_set_allowNontetrahedral: (a: number, b: any) => [number, number];
5010
+ readonly potentialstereoparams_set_clean: (a: number, b: any) => [number, number];
5011
+ readonly potentialstereoparams_set_flagPossible: (a: number, b: any) => [number, number];
5012
+ readonly potentialstereoresult_atomRanks: (a: number) => any;
5013
+ readonly potentialstereoresult_cleanedMolecule: (a: number) => any;
5014
+ readonly potentialstereoresult_ringRelations: (a: number) => any;
5015
+ readonly potentialstereoresult_stereo: (a: number) => any;
5016
+ readonly propertyValueToText: (a: any) => [number, number, number, number];
3405
5017
  readonly propertystringerror_cause: (a: number) => any;
3406
5018
  readonly propertystringerror_domain: (a: number) => [number, number];
3407
5019
  readonly propertystringerror_kind: (a: number) => number;
@@ -3433,11 +5045,20 @@ export interface InitOutput {
3433
5045
  readonly querycompileerror_domain: (a: number) => [number, number];
3434
5046
  readonly querycompileerror_kind: (a: number) => [number, number];
3435
5047
  readonly querycompileerror_message: (a: number) => [number, number];
3436
- readonly querygraph_fromSmarts: (a: number, b: number) => [number, number, number];
5048
+ readonly querygraph_fromSmarts: (a: number, b: number, c: any) => [number, number, number];
3437
5049
  readonly querygraph_fromSmartsWithParams: (a: number, b: number, c: number) => [number, number, number];
3438
5050
  readonly querygraph_name: (a: number) => [number, number, number];
3439
5051
  readonly querygraph_numAtoms: (a: number) => number;
3440
5052
  readonly querygraph_numBonds: (a: number) => number;
5053
+ readonly randomsmileswriteparams_allBondsExplicit: (a: number) => number;
5054
+ readonly randomsmileswriteparams_allHydrogensExplicit: (a: number) => number;
5055
+ readonly randomsmileswriteparams_isomericSmiles: (a: number) => number;
5056
+ readonly randomsmileswriteparams_kekule: (a: number) => number;
5057
+ readonly randomsmileswriteparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
5058
+ readonly randomsmileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
5059
+ readonly randomsmileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
5060
+ readonly randomsmileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
5061
+ readonly randomsmileswriteparams_set_kekule: (a: number, b: any) => [number, number];
3441
5062
  readonly removehsparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any, l: any, m: any, n: any, o: any, p: any, q: any) => [number, number, number];
3442
5063
  readonly removehsparams_removeAndTrackIsotopes: (a: number) => number;
3443
5064
  readonly removehsparams_removeDefiningBondStereo: (a: number) => number;
@@ -3454,11 +5075,36 @@ export interface InitOutput {
3454
5075
  readonly removehsparams_removeWithQuery: (a: number) => number;
3455
5076
  readonly removehsparams_removeWithWedgedBond: (a: number) => number;
3456
5077
  readonly removehsparams_sanitize: (a: number) => number;
5078
+ readonly removehsparams_set_removeAndTrackIsotopes: (a: number, b: any) => [number, number];
5079
+ readonly removehsparams_set_removeDefiningBondStereo: (a: number, b: any) => [number, number];
5080
+ readonly removehsparams_set_removeDegreeZero: (a: number, b: any) => [number, number];
5081
+ readonly removehsparams_set_removeDummyNeighbors: (a: number, b: any) => [number, number];
5082
+ readonly removehsparams_set_removeHigherDegrees: (a: number, b: any) => [number, number];
5083
+ readonly removehsparams_set_removeHydrides: (a: number, b: any) => [number, number];
5084
+ readonly removehsparams_set_removeInSgroups: (a: number, b: any) => [number, number];
5085
+ readonly removehsparams_set_removeIsotopes: (a: number, b: any) => [number, number];
5086
+ readonly removehsparams_set_removeMapped: (a: number, b: any) => [number, number];
5087
+ readonly removehsparams_set_removeNonimplicit: (a: number, b: any) => [number, number];
5088
+ readonly removehsparams_set_removeNontetrahedralNeighbors: (a: number, b: any) => [number, number];
5089
+ readonly removehsparams_set_removeOnlyHNeighbors: (a: number, b: any) => [number, number];
5090
+ readonly removehsparams_set_removeWithQuery: (a: number, b: any) => [number, number];
5091
+ readonly removehsparams_set_removeWithWedgedBond: (a: number, b: any) => [number, number];
5092
+ readonly removehsparams_set_sanitize: (a: number, b: any) => [number, number];
5093
+ readonly removehsparams_set_showWarnings: (a: number, b: any) => [number, number];
5094
+ readonly removehsparams_set_updateExplicitCount: (a: number, b: any) => [number, number];
3457
5095
  readonly removehsparams_showWarnings: (a: number) => number;
3458
5096
  readonly removehsparams_updateExplicitCount: (a: number) => number;
5097
+ readonly replace3dcoordinatesparams_conformerId: (a: number) => number;
5098
+ readonly replace3dcoordinatesparams_new: (a: any) => [number, number, number];
5099
+ readonly replace3dcoordinatesparams_set_conformerId: (a: number, b: any) => [number, number];
3459
5100
  readonly ringsearchparams_includeDativeBonds: (a: number) => number;
3460
5101
  readonly ringsearchparams_includeHydrogenBonds: (a: number) => number;
3461
5102
  readonly ringsearchparams_new: (a: any, b: any) => [number, number, number];
5103
+ readonly ringsearchparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
5104
+ readonly ringsearchparams_set_includeHydrogenBonds: (a: number, b: any) => [number, number];
5105
+ readonly ringstereorelation_atom: (a: number) => number;
5106
+ readonly ringstereorelation_other: (a: number) => number;
5107
+ readonly ringstereorelation_sameOrientation: (a: number) => number;
3462
5108
  readonly sanitizeerror_bits: (a: number) => any;
3463
5109
  readonly sanitizeerror_cause: (a: number) => [number, number, number];
3464
5110
  readonly sanitizeerror_domain: (a: number) => [number, number];
@@ -3488,6 +5134,7 @@ export interface InitOutput {
3488
5134
  readonly sanitizeoperations_or: (a: number, b: number) => number;
3489
5135
  readonly sanitizeparams_new: (a: any) => [number, number, number];
3490
5136
  readonly sanitizeparams_operations: (a: number) => number;
5137
+ readonly sanitizeparams_set_operations: (a: number, b: any) => [number, number];
3491
5138
  readonly sdfbatchiterator_next: (a: number) => [number, number, number];
3492
5139
  readonly sdfbatchiterator_nextBatch: (a: number) => [number, number, number];
3493
5140
  readonly sdfdataset_batches: (a: number, b: any, c: any, d: any, e: any) => [number, number, number];
@@ -3495,10 +5142,10 @@ export interface InitOutput {
3495
5142
  readonly sdfdataset_iter: (a: number) => any;
3496
5143
  readonly sdfdataset_len: (a: number) => number;
3497
5144
  readonly sdfdataset_metadata: (a: number, b: any) => [number, number, number];
3498
- readonly sdfdataset_open: (a: number, b: number) => [number, number, number];
5145
+ readonly sdfdataset_open: (a: number, b: number, c: any) => [number, number, number];
3499
5146
  readonly sdfdataset_openWithParams: (a: number, b: number, c: any) => [number, number, number];
3500
5147
  readonly sdfdataset_path: (a: number) => [number, number];
3501
- readonly sdfdataset_record: (a: number, b: any) => [number, number, number];
5148
+ readonly sdfdataset_record: (a: number, b: any, c: any) => [number, number, number];
3502
5149
  readonly sdfdataset_recordText: (a: number, b: any) => [number, number, number, number];
3503
5150
  readonly sdfdataset_recordWithParams: (a: number, b: any, c: any) => [number, number, number];
3504
5151
  readonly sdfdatasetiterator_next: (a: number) => [number, number, number];
@@ -3515,23 +5162,34 @@ export interface InitOutput {
3515
5162
  readonly sdfpropertylist_target: (a: number) => number;
3516
5163
  readonly sdfpropertylist_values: (a: number) => any;
3517
5164
  readonly sdfreader_batches: (a: number, b: any, c: any, d: any) => [number, number, number];
3518
- readonly sdfreader_open: (a: number, b: number) => [number, number, number];
5165
+ readonly sdfreader_open: (a: number, b: number, c: any) => [number, number, number];
3519
5166
  readonly sdfreader_openWithParams: (a: number, b: number, c: any) => [number, number, number];
3520
5167
  readonly sdfreader_params: (a: number) => number;
3521
5168
  readonly sdfreader_path: (a: number) => [number, number];
3522
5169
  readonly sdfreaderbatchiterator_next: (a: number) => [number, number, number];
3523
5170
  readonly sdfreaderbatchiterator_nextBatch: (a: number) => [number, number, number];
5171
+ readonly sdfreaderror_cause: (a: number) => any;
5172
+ readonly sdfreaderror_context: (a: number) => any;
5173
+ readonly sdfreaderror_domain: (a: number) => [number, number];
5174
+ readonly sdfreaderror_kind: (a: number) => [number, number];
5175
+ readonly sdfreaderror_message: (a: number) => [number, number];
3524
5176
  readonly sdfreadparams_coordinateMode: (a: number) => number;
3525
5177
  readonly sdfreadparams_expandAttachmentPoints: (a: number) => number;
3526
5178
  readonly sdfreadparams_new: (a: any, b: any, c: any, d: any, e: any, f: any) => [number, number, number];
3527
5179
  readonly sdfreadparams_processPropertyLists: (a: number) => number;
3528
5180
  readonly sdfreadparams_removeHs: (a: number) => number;
3529
5181
  readonly sdfreadparams_sanitize: (a: number) => number;
5182
+ readonly sdfreadparams_set_coordinateMode: (a: number, b: any) => [number, number];
5183
+ readonly sdfreadparams_set_expandAttachmentPoints: (a: number, b: any) => [number, number];
5184
+ readonly sdfreadparams_set_processPropertyLists: (a: number, b: any) => [number, number];
5185
+ readonly sdfreadparams_set_removeHs: (a: number, b: any) => [number, number];
5186
+ readonly sdfreadparams_set_sanitize: (a: number, b: any) => [number, number];
5187
+ readonly sdfreadparams_set_strictParsing: (a: number, b: any) => [number, number];
3530
5188
  readonly sdfreadparams_strictParsing: (a: number) => number;
3531
5189
  readonly sdfrecord_dataField: (a: number, b: number, c: number) => [number, number, number];
3532
5190
  readonly sdfrecord_dataFields: (a: number) => [number, number, number];
3533
5191
  readonly sdfrecord_fromQueryGraph: (a: any, b: any) => [number, number, number];
3534
- readonly sdfrecord_fromSdf: (a: number, b: number) => [number, number, number];
5192
+ readonly sdfrecord_fromSdf: (a: number, b: number, c: any) => [number, number, number];
3535
5193
  readonly sdfrecord_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
3536
5194
  readonly sdfrecord_graph: (a: number) => number;
3537
5195
  readonly sdfrecord_index: (a: number) => number;
@@ -3541,9 +5199,9 @@ export interface InitOutput {
3541
5199
  readonly sdfrecord_sourceCoordinateDim: (a: number) => any;
3542
5200
  readonly sdfrecord_substanceGroups: (a: number) => any;
3543
5201
  readonly sdfrecord_title: (a: number) => [number, number, number];
3544
- readonly sdfrecord_toMol: (a: number) => [number, number, number, number];
5202
+ readonly sdfrecord_toMol: (a: number, b: any) => [number, number, number, number];
3545
5203
  readonly sdfrecord_toMolWithParams: (a: number, b: any) => [number, number, number, number];
3546
- readonly sdfrecord_toSdf: (a: number) => [number, number, number, number];
5204
+ readonly sdfrecord_toSdf: (a: number, b: any) => [number, number, number, number];
3547
5205
  readonly sdfrecord_toSdfWithParams: (a: number, b: any) => [number, number, number, number];
3548
5206
  readonly sdfrecordmetadata_byteLen: (a: number) => bigint;
3549
5207
  readonly sdfrecordmetadata_byteOffset: (a: number) => bigint;
@@ -3556,7 +5214,7 @@ export interface InitOutput {
3556
5214
  readonly sdfrecordstream_isEnd: (a: number) => number;
3557
5215
  readonly sdfrecordstream_linesConsumed: (a: number) => number;
3558
5216
  readonly sdfrecordstream_nextRecord: (a: number) => [number, number, number];
3559
- readonly sdfrecordstream_open: (a: number, b: number) => [number, number, number];
5217
+ readonly sdfrecordstream_open: (a: number, b: number, c: any) => [number, number, number];
3560
5218
  readonly sdfrecordstream_openWithParams: (a: number, b: number, c: any) => [number, number, number];
3561
5219
  readonly sdfrecordstream_recordsConsumed: (a: number) => number;
3562
5220
  readonly sgroupbracket_new: (a: any) => [number, number, number];
@@ -3585,6 +5243,13 @@ export interface InitOutput {
3585
5243
  readonly smartsparseparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
3586
5244
  readonly smartsparseparams_parseName: (a: number) => number;
3587
5245
  readonly smartsparseparams_replacements: (a: number) => [number, number, number];
5246
+ readonly smartsparseparams_set_allowCxsmiles: (a: number, b: any) => [number, number];
5247
+ readonly smartsparseparams_set_debugParse: (a: number, b: any) => [number, number];
5248
+ readonly smartsparseparams_set_mergeHs: (a: number, b: any) => [number, number];
5249
+ readonly smartsparseparams_set_parseName: (a: number, b: any) => [number, number];
5250
+ readonly smartsparseparams_set_replacements: (a: number, b: any) => [number, number];
5251
+ readonly smartsparseparams_set_skipCleanup: (a: number, b: any) => [number, number];
5252
+ readonly smartsparseparams_set_strictCxsmiles: (a: number, b: any) => [number, number];
3588
5253
  readonly smartsparseparams_skipCleanup: (a: number) => number;
3589
5254
  readonly smartsparseparams_strictCxsmiles: (a: number) => number;
3590
5255
  readonly smartswriteerror_cause: (a: number) => [number, number, number];
@@ -3596,6 +5261,10 @@ export interface InitOutput {
3596
5261
  readonly smartswriteparams_isomericSmiles: (a: number) => number;
3597
5262
  readonly smartswriteparams_new: (a: any, b: any, c: any, d: any) => [number, number, number];
3598
5263
  readonly smartswriteparams_rootedAtAtom: (a: number) => any;
5264
+ readonly smartswriteparams_set_includeAtomMaps: (a: number, b: any) => [number, number];
5265
+ readonly smartswriteparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
5266
+ readonly smartswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
5267
+ readonly smartswriteparams_set_rootedAtAtom: (a: number, b: any) => [number, number];
3599
5268
  readonly smileserror_cause: (a: number) => any;
3600
5269
  readonly smileserror_domain: (a: number) => [number, number];
3601
5270
  readonly smileserror_kind: (a: number) => [number, number];
@@ -3607,8 +5276,25 @@ export interface InitOutput {
3607
5276
  readonly smilesparseparams_removeHs: (a: number) => number;
3608
5277
  readonly smilesparseparams_replacements: (a: number) => any;
3609
5278
  readonly smilesparseparams_sanitize: (a: number) => number;
5279
+ readonly smilesparseparams_set_allowCxsmiles: (a: number, b: any) => [number, number];
5280
+ readonly smilesparseparams_set_debugParse: (a: number, b: any) => [number, number];
5281
+ readonly smilesparseparams_set_parseName: (a: number, b: any) => [number, number];
5282
+ readonly smilesparseparams_set_removeHs: (a: number, b: any) => [number, number];
5283
+ readonly smilesparseparams_set_replacements: (a: number, b: any) => [number, number];
5284
+ readonly smilesparseparams_set_sanitize: (a: number, b: any) => [number, number];
5285
+ readonly smilesparseparams_set_skipCleanup: (a: number, b: any) => [number, number];
5286
+ readonly smilesparseparams_set_strictCxsmiles: (a: number, b: any) => [number, number];
3610
5287
  readonly smilesparseparams_skipCleanup: (a: number) => number;
3611
5288
  readonly smilesparseparams_strictCxsmiles: (a: number) => number;
5289
+ readonly smilesstereoerror_actual: (a: number) => any;
5290
+ readonly smilesstereoerror_cause: (a: number) => [number, number, number];
5291
+ readonly smilesstereoerror_dimension: (a: number) => any;
5292
+ readonly smilesstereoerror_domain: (a: number) => [number, number];
5293
+ readonly smilesstereoerror_expected: (a: number) => any;
5294
+ readonly smilesstereoerror_field: (a: number) => any;
5295
+ readonly smilesstereoerror_id: (a: number) => any;
5296
+ readonly smilesstereoerror_kind: (a: number) => [number, number];
5297
+ readonly smilesstereoerror_message: (a: number) => [number, number];
3612
5298
  readonly smileswriteerror_cause: (a: number) => any;
3613
5299
  readonly smileswriteerror_domain: (a: number) => [number, number];
3614
5300
  readonly smileswriteerror_kind: (a: number) => [number, number];
@@ -3623,6 +5309,15 @@ export interface InitOutput {
3623
5309
  readonly smileswriteparams_kekule: (a: number) => number;
3624
5310
  readonly smileswriteparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any) => [number, number, number];
3625
5311
  readonly smileswriteparams_rootedAtAtom: (a: number) => any;
5312
+ readonly smileswriteparams_set_allBondsExplicit: (a: number, b: any) => [number, number];
5313
+ readonly smileswriteparams_set_allHydrogensExplicit: (a: number, b: any) => [number, number];
5314
+ readonly smileswriteparams_set_canonical: (a: number, b: any) => [number, number];
5315
+ readonly smileswriteparams_set_cleanStereo: (a: number, b: any) => [number, number];
5316
+ readonly smileswriteparams_set_ignoreAtomMapNumbers: (a: number, b: any) => [number, number];
5317
+ readonly smileswriteparams_set_includeDativeBonds: (a: number, b: any) => [number, number];
5318
+ readonly smileswriteparams_set_isomericSmiles: (a: number, b: any) => [number, number];
5319
+ readonly smileswriteparams_set_kekule: (a: number, b: any) => [number, number];
5320
+ readonly smileswriteparams_set_rootedAtAtom: (a: number, b: any) => [number, number];
3626
5321
  readonly sparsebitfingerprint_nBits: (a: number) => number;
3627
5322
  readonly sparsebitfingerprint_onBits: (a: number) => any;
3628
5323
  readonly sparsecountfingerprint32_fuzzyAnd: (a: number, b: number) => [number, number, number];
@@ -3653,10 +5348,23 @@ export interface InitOutput {
3653
5348
  readonly sparsecountfingerprint_withMultipliedScalar: (a: number, b: any) => [number, number, number];
3654
5349
  readonly sparsecountfingerprint_withSubtracted: (a: number, b: number) => [number, number, number];
3655
5350
  readonly sparsecountfingerprint_withSubtractedScalar: (a: number, b: any) => [number, number, number];
5351
+ readonly stereoerror_cause: (a: number) => [number, number, number];
5352
+ readonly stereoerror_domain: (a: number) => [number, number];
5353
+ readonly stereoerror_kind: (a: number) => [number, number];
5354
+ readonly stereoerror_message: (a: number) => [number, number];
5355
+ readonly stereogroup_atoms: (a: number) => any;
5356
+ readonly stereogroup_bonds: (a: number) => any;
5357
+ readonly stereogroup_kind: (a: number) => number;
5358
+ readonly stereogroup_new: (a: any, b: any, c: any) => [number, number, number];
3656
5359
  readonly stereoreaderror_cause: (a: number) => any;
3657
5360
  readonly stereoreaderror_domain: (a: number) => [number, number];
3658
5361
  readonly stereoreaderror_kind: (a: number) => [number, number];
3659
5362
  readonly stereoreaderror_message: (a: number) => [number, number];
5363
+ readonly structuretagparams_conformerId: (a: number) => number;
5364
+ readonly structuretagparams_new: (a: any, b: any) => [number, number, number];
5365
+ readonly structuretagparams_replaceExistingTags: (a: number) => number;
5366
+ readonly structuretagparams_set_conformerId: (a: number, b: any) => [number, number];
5367
+ readonly structuretagparams_set_replaceExistingTags: (a: number, b: any) => [number, number];
3660
5368
  readonly substancegroup_crossingBondCorrespondence: (a: number) => any;
3661
5369
  readonly substancegroup_cstates: (a: number) => any;
3662
5370
  readonly substancegroup_display: (a: number) => any;
@@ -3691,21 +5399,62 @@ export interface InitOutput {
3691
5399
  readonly substructmatcherror_rdkitFunction: (a: number) => any;
3692
5400
  readonly substructmatchparams_aromaticMatchesConjugated: (a: number) => number;
3693
5401
  readonly substructmatchparams_aromaticMatchesSingleOrDouble: (a: number) => number;
5402
+ readonly substructmatchparams_atomMatch: (a: number) => any;
3694
5403
  readonly substructmatchparams_atomProperties: (a: number) => any;
5404
+ readonly substructmatchparams_bondMatch: (a: number) => any;
3695
5405
  readonly substructmatchparams_bondProperties: (a: number) => any;
3696
5406
  readonly substructmatchparams_extraAtomCheckOverridesDefaultCheck: (a: number) => number;
3697
5407
  readonly substructmatchparams_extraBondCheckOverridesDefaultCheck: (a: number) => number;
5408
+ readonly substructmatchparams_finalMatch: (a: number) => any;
3698
5409
  readonly substructmatchparams_maxMatches: (a: number) => number;
3699
5410
  readonly substructmatchparams_maxRecursiveMatches: (a: number) => number;
3700
- readonly substructmatchparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any, l: any, m: any, n: any, o: any, p: any) => [number, number, number];
5411
+ readonly substructmatchparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any, l: any, m: any, n: any, o: any, p: any, q: any, r: any, s: any) => [number, number, number];
3701
5412
  readonly substructmatchparams_numThreads: (a: number) => number;
3702
5413
  readonly substructmatchparams_recursionPossible: (a: number) => number;
5414
+ readonly substructmatchparams_set_aromaticMatchesConjugated: (a: number, b: any) => [number, number];
5415
+ readonly substructmatchparams_set_aromaticMatchesSingleOrDouble: (a: number, b: any) => [number, number];
5416
+ readonly substructmatchparams_set_atomMatch: (a: number, b: any) => [number, number];
5417
+ readonly substructmatchparams_set_atomProperties: (a: number, b: any) => [number, number];
5418
+ readonly substructmatchparams_set_bondMatch: (a: number, b: any) => [number, number];
5419
+ readonly substructmatchparams_set_bondProperties: (a: number, b: any) => [number, number];
5420
+ readonly substructmatchparams_set_extraAtomCheckOverridesDefaultCheck: (a: number, b: any) => [number, number];
5421
+ readonly substructmatchparams_set_extraBondCheckOverridesDefaultCheck: (a: number, b: any) => [number, number];
5422
+ readonly substructmatchparams_set_finalMatch: (a: number, b: any) => [number, number];
5423
+ readonly substructmatchparams_set_maxMatches: (a: number, b: any) => [number, number];
5424
+ readonly substructmatchparams_set_maxRecursiveMatches: (a: number, b: any) => [number, number];
5425
+ readonly substructmatchparams_set_numThreads: (a: number, b: any) => [number, number];
5426
+ readonly substructmatchparams_set_recursionPossible: (a: number, b: any) => [number, number];
5427
+ readonly substructmatchparams_set_specifiedStereoQueryMatchesUnspecified: (a: number, b: any) => [number, number];
5428
+ readonly substructmatchparams_set_uniquify: (a: number, b: any) => [number, number];
5429
+ readonly substructmatchparams_set_useChirality: (a: number, b: any) => [number, number];
5430
+ readonly substructmatchparams_set_useEnhancedStereo: (a: number, b: any) => [number, number];
5431
+ readonly substructmatchparams_set_useGenericMatchers: (a: number, b: any) => [number, number];
5432
+ readonly substructmatchparams_set_useQueryQueryMatches: (a: number, b: any) => [number, number];
3703
5433
  readonly substructmatchparams_specifiedStereoQueryMatchesUnspecified: (a: number) => number;
3704
5434
  readonly substructmatchparams_uniquify: (a: number) => number;
3705
5435
  readonly substructmatchparams_useChirality: (a: number) => number;
3706
5436
  readonly substructmatchparams_useEnhancedStereo: (a: number) => number;
3707
5437
  readonly substructmatchparams_useGenericMatchers: (a: number) => number;
3708
5438
  readonly substructmatchparams_useQueryQueryMatches: (a: number) => number;
5439
+ readonly supportMatrix: () => any;
5440
+ readonly supportmatrixentry_feature: (a: number) => number;
5441
+ readonly supportmatrixentry_operation: (a: number) => any;
5442
+ readonly templateattachment_label: (a: number) => [number, number];
5443
+ readonly templateattachment_new: (a: any, b: number, c: number) => [number, number, number];
5444
+ readonly templateattachment_target: (a: number) => number;
5445
+ readonly templateattachmentorder_entries: (a: number) => [number, number];
5446
+ readonly templateattachmentorder_new: (a: any) => [number, number, number];
5447
+ readonly templateattachmentordererror_atomCount: (a: number) => any;
5448
+ readonly templateattachmentordererror_duplicatePosition: (a: number) => any;
5449
+ readonly templateattachmentordererror_firstPosition: (a: number) => any;
5450
+ readonly templateattachmentordererror_kind: (a: number) => [number, number];
5451
+ readonly templateattachmentordererror_label: (a: number) => any;
5452
+ readonly templateattachmentordererror_mappingLen: (a: number) => any;
5453
+ readonly templateattachmentordererror_message: (a: number) => [number, number];
5454
+ readonly templateattachmentordererror_position: (a: number) => any;
5455
+ readonly templateattachmentordererror_target: (a: number) => any;
5456
+ readonly tetrahedralstereo_center: (a: number) => number;
5457
+ readonly tetrahedralstereo_ligands: (a: number) => any;
3709
5458
  readonly topologicalfingerprinterror_cause: (a: number) => any;
3710
5459
  readonly topologicalfingerprinterror_domain: (a: number) => [number, number];
3711
5460
  readonly topologicalfingerprinterror_field: (a: number) => any;
@@ -3717,6 +5466,8 @@ export interface InitOutput {
3717
5466
  readonly topologicalfingerprintoutputrequest_atomBits: (a: number) => number;
3718
5467
  readonly topologicalfingerprintoutputrequest_bitInfo: (a: number) => number;
3719
5468
  readonly topologicalfingerprintoutputrequest_new: (a: any, b: any) => [number, number, number];
5469
+ readonly topologicalfingerprintoutputrequest_set_atomBits: (a: number, b: any) => [number, number];
5470
+ readonly topologicalfingerprintoutputrequest_set_bitInfo: (a: number, b: any) => [number, number];
3720
5471
  readonly topologicalfingerprintparams_atomInvariants: (a: number) => any;
3721
5472
  readonly topologicalfingerprintparams_branchedPaths: (a: number) => number;
3722
5473
  readonly topologicalfingerprintparams_fpSize: (a: number) => number;
@@ -3726,6 +5477,17 @@ export interface InitOutput {
3726
5477
  readonly topologicalfingerprintparams_minSize: (a: number) => number;
3727
5478
  readonly topologicalfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any, i: any, j: any, k: any) => [number, number, number];
3728
5479
  readonly topologicalfingerprintparams_numBitsPerFeature: (a: number) => number;
5480
+ readonly topologicalfingerprintparams_set_atomInvariants: (a: number, b: any) => [number, number];
5481
+ readonly topologicalfingerprintparams_set_branchedPaths: (a: number, b: any) => [number, number];
5482
+ readonly topologicalfingerprintparams_set_fpSize: (a: number, b: any) => [number, number];
5483
+ readonly topologicalfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
5484
+ readonly topologicalfingerprintparams_set_maxPath: (a: number, b: any) => [number, number];
5485
+ readonly topologicalfingerprintparams_set_minPath: (a: number, b: any) => [number, number];
5486
+ readonly topologicalfingerprintparams_set_minSize: (a: number, b: any) => [number, number];
5487
+ readonly topologicalfingerprintparams_set_numBitsPerFeature: (a: number, b: any) => [number, number];
5488
+ readonly topologicalfingerprintparams_set_targetDensity: (a: number, b: any) => [number, number];
5489
+ readonly topologicalfingerprintparams_set_useBondOrder: (a: number, b: any) => [number, number];
5490
+ readonly topologicalfingerprintparams_set_useHs: (a: number, b: any) => [number, number];
3729
5491
  readonly topologicalfingerprintparams_targetDensity: (a: number) => number;
3730
5492
  readonly topologicalfingerprintparams_useBondOrder: (a: number) => number;
3731
5493
  readonly topologicalfingerprintparams_useHs: (a: number) => number;
@@ -3738,6 +5500,12 @@ export interface InitOutput {
3738
5500
  readonly topologicaltorsioncallparams_customBondInvariants: (a: number) => any;
3739
5501
  readonly topologicaltorsioncallparams_fromAtoms: (a: number) => any;
3740
5502
  readonly topologicaltorsioncallparams_ignoreAtoms: (a: number) => any;
5503
+ readonly topologicaltorsioncallparams_set_conformerId: (a: number, b: any) => [number, number];
5504
+ readonly topologicaltorsioncallparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
5505
+ readonly topologicaltorsioncallparams_set_customBondInvariants: (a: number, b: any) => [number, number];
5506
+ readonly topologicaltorsioncallparams_set_fromAtoms: (a: number, b: any) => [number, number];
5507
+ readonly topologicaltorsioncallparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
5508
+ readonly topologicaltorsioncallparams_set_useLegacyStereoPerception: (a: number, b: any) => [number, number];
3741
5509
  readonly topologicaltorsioncallparams_useLegacyStereoPerception: (a: number) => number;
3742
5510
  readonly topologicaltorsionfingerprintgenerator_construct: (a: any, b: any) => [number, number, number];
3743
5511
  readonly topologicaltorsionfingerprintgenerator_counts: (a: number, b: any, c: any) => [number, number, number];
@@ -3757,6 +5525,14 @@ export interface InitOutput {
3757
5525
  readonly topologicaltorsionfingerprintparams_generator: (a: number) => number;
3758
5526
  readonly topologicaltorsionfingerprintparams_ignoreAtoms: (a: number) => any;
3759
5527
  readonly topologicaltorsionfingerprintparams_new: (a: any, b: any, c: any, d: any, e: any, f: any, g: any, h: any) => [number, number, number];
5528
+ readonly topologicaltorsionfingerprintparams_set_atomInvariantsGenerator: (a: number, b: any) => [number, number];
5529
+ readonly topologicaltorsionfingerprintparams_set_conformerId: (a: number, b: any) => [number, number];
5530
+ readonly topologicaltorsionfingerprintparams_set_customAtomInvariants: (a: number, b: any) => [number, number];
5531
+ readonly topologicaltorsionfingerprintparams_set_customBondInvariants: (a: number, b: any) => [number, number];
5532
+ readonly topologicaltorsionfingerprintparams_set_fromAtoms: (a: number, b: any) => [number, number];
5533
+ readonly topologicaltorsionfingerprintparams_set_generator: (a: number, b: any) => [number, number];
5534
+ readonly topologicaltorsionfingerprintparams_set_ignoreAtoms: (a: number, b: any) => [number, number];
5535
+ readonly topologicaltorsionfingerprintparams_set_useLegacyStereoPerception: (a: number, b: any) => [number, number];
3760
5536
  readonly topologicaltorsionfingerprintparams_useLegacyStereoPerception: (a: number) => number;
3761
5537
  readonly topologicaltorsionparams_bitsPerFeature: (a: number) => number;
3762
5538
  readonly topologicaltorsionparams_construct: (a: any, b: any, c: any, d: any, e: any, f: any, g: any) => [number, number, number];
@@ -3766,6 +5542,13 @@ export interface InitOutput {
3766
5542
  readonly topologicaltorsionparams_includeChirality: (a: number) => number;
3767
5543
  readonly topologicaltorsionparams_infoString: (a: number) => [number, number];
3768
5544
  readonly topologicaltorsionparams_onlyShortestPaths: (a: number) => number;
5545
+ readonly topologicaltorsionparams_set_bitsPerFeature: (a: number, b: any) => [number, number];
5546
+ readonly topologicaltorsionparams_set_countBounds: (a: number, b: any) => [number, number];
5547
+ readonly topologicaltorsionparams_set_countSimulation: (a: number, b: any) => [number, number];
5548
+ readonly topologicaltorsionparams_set_fpSize: (a: number, b: any) => [number, number];
5549
+ readonly topologicaltorsionparams_set_includeChirality: (a: number, b: any) => [number, number];
5550
+ readonly topologicaltorsionparams_set_onlyShortestPaths: (a: number, b: any) => [number, number];
5551
+ readonly topologicaltorsionparams_set_torsionAtomCount: (a: number, b: any) => [number, number];
3769
5552
  readonly topologicaltorsionparams_toJson: (a: number) => [number, number];
3770
5553
  readonly topologicaltorsionparams_torsionAtomCount: (a: number) => number;
3771
5554
  readonly topologicaltorsionparams_withJson: (a: number, b: number, c: number) => [number, number, number];
@@ -3805,6 +5588,14 @@ export interface InitOutput {
3805
5588
  readonly topologicaltorsionsettings_set_onlyShortestPaths: (a: number, b: any) => [number, number];
3806
5589
  readonly topologicaltorsionsettings_set_torsionAtomCount: (a: number, b: any) => [number, number];
3807
5590
  readonly topologicaltorsionsettings_torsionAtomCount: (a: number) => [number, number, number];
5591
+ readonly topologyblock_atoms: (a: number) => any;
5592
+ readonly topologyblock_bonds: (a: number) => any;
5593
+ readonly topologyblock_stereoGroups: (a: number) => any;
5594
+ readonly topologyblock_substanceGroups: (a: number) => any;
5595
+ readonly transformerror_cause: (a: number) => [number, number, number];
5596
+ readonly transformerror_domain: (a: number) => [number, number];
5597
+ readonly transformerror_kind: (a: number) => [number, number];
5598
+ readonly transformerror_message: (a: number) => [number, number];
3808
5599
  readonly valenceerror_atom: (a: number) => [number, number, number];
3809
5600
  readonly valenceerror_atomCount: (a: number) => [number, number, number];
3810
5601
  readonly valenceerror_atomicNumber: (a: number) => [number, number, number];
@@ -3831,6 +5622,8 @@ export interface InitOutput {
3831
5622
  readonly valenceerror_value: (a: number) => [number, number, number];
3832
5623
  readonly valenceparams_model: (a: number) => number;
3833
5624
  readonly valenceparams_new: (a: any, b: any) => [number, number, number];
5625
+ readonly valenceparams_set_model: (a: number, b: any) => [number, number];
5626
+ readonly valenceparams_set_strict: (a: number, b: any) => [number, number];
3834
5627
  readonly valenceparams_strict: (a: number) => number;
3835
5628
  readonly version: () => [number, number];
3836
5629
  readonly writeCxSmarts: (a: any, b: any) => [number, number, number, number];
@@ -3849,48 +5642,90 @@ export interface InitOutput {
3849
5642
  readonly xyzwriteparams_conformerId: (a: number) => any;
3850
5643
  readonly xyzwriteparams_new: (a: any, b: any) => [number, number, number];
3851
5644
  readonly xyzwriteparams_precision: (a: number) => number;
3852
- readonly wasm_bindgen__convert__closures________invoke__h06d8947d24cdb09a: (a: number, b: number, c: number) => void;
3853
- readonly wasm_bindgen__convert__closures________invoke__h297733c6d7fd13b6: (a: number, b: number, c: number) => void;
3854
- readonly wasm_bindgen__convert__closures________invoke__h29c20ce8538a9d1b: (a: number, b: number, c: number) => void;
3855
- readonly wasm_bindgen__convert__closures________invoke__h29c20ce8538a9d1b_1151: (a: number, b: number, c: number) => void;
3856
- readonly wasm_bindgen__convert__closures________invoke__h29c20ce8538a9d1b_1186: (a: number, b: number, c: number) => void;
3857
- readonly wasm_bindgen__convert__closures________invoke__h29c20ce8538a9d1b_1269: (a: number, b: number, c: number) => void;
3858
- readonly wasm_bindgen__convert__closures________invoke__h29c20ce8538a9d1b_1305: (a: number, b: number, c: number) => void;
3859
- readonly wasm_bindgen__convert__closures________invoke__h397dcc0cef05b757: (a: number, b: number, c: number) => void;
3860
- readonly wasm_bindgen__convert__closures________invoke__h3a318fb900928b1c: (a: number, b: number, c: number) => void;
3861
- readonly wasm_bindgen__convert__closures________invoke__h472adef07f51279b: (a: number, b: number, c: number) => void;
3862
- readonly wasm_bindgen__convert__closures________invoke__h472adef07f51279b_1028: (a: number, b: number, c: number) => void;
3863
- readonly wasm_bindgen__convert__closures________invoke__h472adef07f51279b_1141: (a: number, b: number, c: number) => void;
3864
- readonly wasm_bindgen__convert__closures________invoke__h472adef07f51279b_1268: (a: number, b: number, c: number) => void;
3865
- readonly wasm_bindgen__convert__closures________invoke__h472adef07f51279b_820: (a: number, b: number, c: number) => void;
3866
- readonly wasm_bindgen__convert__closures________invoke__h472adef07f51279b_974: (a: number, b: number, c: number) => void;
3867
- readonly wasm_bindgen__convert__closures________invoke__h47b66dda20fecfe8: (a: number, b: number, c: number) => void;
3868
- readonly wasm_bindgen__convert__closures________invoke__h47b66dda20fecfe8_1284: (a: number, b: number, c: number) => void;
3869
- readonly wasm_bindgen__convert__closures________invoke__h47b66dda20fecfe8_885: (a: number, b: number, c: number) => void;
3870
- readonly wasm_bindgen__convert__closures________invoke__h4b42559a3b70d069: (a: number, b: number, c: number) => void;
3871
- readonly wasm_bindgen__convert__closures________invoke__h584f144b867a9457: (a: number, b: number, c: number) => void;
3872
- readonly wasm_bindgen__convert__closures________invoke__h58b095ce6094a220: (a: number, b: number, c: number) => void;
3873
- readonly wasm_bindgen__convert__closures________invoke__h58b095ce6094a220_1260: (a: number, b: number, c: number) => void;
3874
- readonly wasm_bindgen__convert__closures________invoke__h5f3f09f66194bbb4: (a: number, b: number, c: number) => void;
3875
- readonly wasm_bindgen__convert__closures________invoke__h5fafa550188057b5: (a: number, b: number, c: number) => void;
3876
- readonly wasm_bindgen__convert__closures________invoke__h698691030e3396f8: (a: number, b: number, c: number) => void;
3877
- readonly wasm_bindgen__convert__closures________invoke__h6993464745d45385: (a: number, b: number, c: number) => void;
3878
- readonly wasm_bindgen__convert__closures________invoke__h6d48ee5edfc0bdd5: (a: number, b: number, c: number) => void;
3879
- readonly wasm_bindgen__convert__closures________invoke__h6d48ee5edfc0bdd5_1088: (a: number, b: number, c: number) => void;
3880
- readonly wasm_bindgen__convert__closures________invoke__h6d48ee5edfc0bdd5_1089: (a: number, b: number, c: number) => void;
3881
- readonly wasm_bindgen__convert__closures________invoke__h6d4daff84fb4529a: (a: number, b: number, c: number) => void;
3882
- readonly wasm_bindgen__convert__closures________invoke__h76f4a7b1e8aa4da1: (a: number, b: number, c: number) => void;
3883
- readonly wasm_bindgen__convert__closures________invoke__h7e5482ea7b517866: (a: number, b: number, c: number) => void;
3884
- readonly wasm_bindgen__convert__closures________invoke__h7f4fc0a796d6b9f2: (a: number, b: number, c: number) => void;
3885
- readonly wasm_bindgen__convert__closures________invoke__ha8691f344355b1fe: (a: number, b: number, c: number) => void;
3886
- readonly wasm_bindgen__convert__closures________invoke__hc01394d13b9159a1: (a: number, b: number, c: number) => void;
3887
- readonly wasm_bindgen__convert__closures________invoke__hc4634be700193f51: (a: number, b: number, c: number) => void;
3888
- readonly wasm_bindgen__convert__closures________invoke__hd654dd69dd86e2fe: (a: number, b: number, c: number) => void;
3889
- readonly wasm_bindgen__convert__closures________invoke__he7050d0fcd2b21a1: (a: number, b: number, c: number) => void;
3890
- readonly wasm_bindgen__convert__closures________invoke__he7050d0fcd2b21a1_819: (a: number, b: number, c: number) => void;
3891
- readonly wasm_bindgen__convert__closures________invoke__heb404c84584b6c9f: (a: number, b: number, c: number) => void;
3892
- readonly wasm_bindgen__convert__closures________invoke__heb8f050f9d9c95c5: (a: number, b: number, c: number) => void;
3893
- readonly wasm_bindgen__convert__closures________invoke__heefa0db33bbfaae2: (a: number, b: number, c: number) => void;
5645
+ readonly xyzwriteparams_set_conformerId: (a: number, b: any) => [number, number];
5646
+ readonly xyzwriteparams_set_precision: (a: number, b: any) => [number, number];
5647
+ readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb: (a: number, b: number, c: number) => void;
5648
+ readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1347: (a: number, b: number, c: number) => void;
5649
+ readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1348: (a: number, b: number, c: number) => void;
5650
+ readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1631: (a: number, b: number, c: number) => void;
5651
+ readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_1830: (a: number, b: number, c: number) => void;
5652
+ readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_708: (a: number, b: number, c: number) => void;
5653
+ readonly wasm_bindgen__convert__closures________invoke__h0119d111347712fb_799: (a: number, b: number, c: number) => void;
5654
+ readonly wasm_bindgen__convert__closures________invoke__h0755900259906b26: (a: number, b: number, c: number) => void;
5655
+ readonly wasm_bindgen__convert__closures________invoke__h0758fb54137c3da1: (a: number, b: number, c: number) => void;
5656
+ readonly wasm_bindgen__convert__closures________invoke__h09249bc1e33bf636: (a: number, b: number, c: number) => void;
5657
+ readonly wasm_bindgen__convert__closures________invoke__h16255e5444ac6fd7: (a: number, b: number, c: number) => void;
5658
+ readonly wasm_bindgen__convert__closures________invoke__h1bfd4a33dff3a7d3: (a: number, b: number, c: number) => void;
5659
+ readonly wasm_bindgen__convert__closures________invoke__h1c92caff7acd310c: (a: number, b: number, c: number) => void;
5660
+ readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef: (a: number, b: number, c: number) => void;
5661
+ readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1049: (a: number, b: number, c: number) => void;
5662
+ readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1349: (a: number, b: number, c: number) => void;
5663
+ readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1379: (a: number, b: number, c: number) => void;
5664
+ readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_1800: (a: number, b: number, c: number) => void;
5665
+ readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_709: (a: number, b: number, c: number) => void;
5666
+ readonly wasm_bindgen__convert__closures________invoke__h2ba5f0b515e74bef_800: (a: number, b: number, c: number) => void;
5667
+ readonly wasm_bindgen__convert__closures________invoke__h2c5cdcaf9ecb14d9: (a: number, b: number, c: number) => void;
5668
+ readonly wasm_bindgen__convert__closures________invoke__h2c5cdcaf9ecb14d9_1594: (a: number, b: number, c: number) => void;
5669
+ readonly wasm_bindgen__convert__closures________invoke__h2c5cdcaf9ecb14d9_1595: (a: number, b: number, c: number) => void;
5670
+ readonly wasm_bindgen__convert__closures________invoke__h30de2469a1573805: (a: number, b: number, c: number) => void;
5671
+ readonly wasm_bindgen__convert__closures________invoke__h313e808bf579050d: (a: number, b: number, c: number) => void;
5672
+ readonly wasm_bindgen__convert__closures________invoke__h3a07b7790d0dab28: (a: number, b: number, c: number) => void;
5673
+ readonly wasm_bindgen__convert__closures________invoke__h3a07b7790d0dab28_1196: (a: number, b: number, c: number) => void;
5674
+ readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f: (a: number, b: number, c: number) => void;
5675
+ readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_1204: (a: number, b: number, c: number) => void;
5676
+ readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_1217: (a: number, b: number, c: number) => void;
5677
+ readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_710: (a: number, b: number, c: number) => void;
5678
+ readonly wasm_bindgen__convert__closures________invoke__h3e3c897e6e30642f_711: (a: number, b: number, c: number) => void;
5679
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3: (a: number, b: number, c: number) => void;
5680
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1244: (a: number, b: number, c: number) => void;
5681
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1449: (a: number, b: number, c: number) => void;
5682
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1503: (a: number, b: number, c: number) => void;
5683
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1650: (a: number, b: number, c: number) => void;
5684
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1651: (a: number, b: number, c: number) => void;
5685
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1809: (a: number, b: number, c: number) => void;
5686
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_1811: (a: number, b: number, c: number) => void;
5687
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_601: (a: number, b: number, c: number) => void;
5688
+ readonly wasm_bindgen__convert__closures________invoke__h3fd974c2de352ba3_961: (a: number, b: number, c: number) => void;
5689
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846: (a: number, b: number, c: number) => void;
5690
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1661: (a: number, b: number, c: number) => void;
5691
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1696: (a: number, b: number, c: number) => void;
5692
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1698: (a: number, b: number, c: number) => void;
5693
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1808: (a: number, b: number, c: number) => void;
5694
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1810: (a: number, b: number, c: number) => void;
5695
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1856: (a: number, b: number, c: number) => void;
5696
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_1859: (a: number, b: number, c: number) => void;
5697
+ readonly wasm_bindgen__convert__closures________invoke__h42555d3810d32846_483: (a: number, b: number, c: number) => void;
5698
+ readonly wasm_bindgen__convert__closures________invoke__h4f95a2df47a16944: (a: number, b: number, c: number) => void;
5699
+ readonly wasm_bindgen__convert__closures________invoke__h576573dc0a231b17: (a: number, b: number, c: number) => void;
5700
+ readonly wasm_bindgen__convert__closures________invoke__h576573dc0a231b17_1243: (a: number, b: number, c: number) => void;
5701
+ readonly wasm_bindgen__convert__closures________invoke__h594cf18f75f96704: (a: number, b: number, c: number) => void;
5702
+ readonly wasm_bindgen__convert__closures________invoke__h5adfeddedbc698a9: (a: number, b: number, c: number) => void;
5703
+ readonly wasm_bindgen__convert__closures________invoke__h5cc131b1726837b2: (a: number, b: number, c: number) => void;
5704
+ readonly wasm_bindgen__convert__closures________invoke__h5ffd7c6335351b7a: (a: number, b: number, c: number) => void;
5705
+ readonly wasm_bindgen__convert__closures________invoke__h677411a564b39505: (a: number, b: number, c: number) => void;
5706
+ readonly wasm_bindgen__convert__closures________invoke__h6f27f52eaaaa84e7: (a: number, b: number, c: number) => void;
5707
+ readonly wasm_bindgen__convert__closures________invoke__h7119713d4317d717: (a: number, b: number, c: number) => void;
5708
+ readonly wasm_bindgen__convert__closures________invoke__h71cfffc567ddcf1e: (a: number, b: number, c: number) => void;
5709
+ readonly wasm_bindgen__convert__closures________invoke__h838a43ddf3f95111: (a: number, b: number, c: number) => void;
5710
+ readonly wasm_bindgen__convert__closures________invoke__h87713fb0728926f6: (a: number, b: number, c: number) => void;
5711
+ readonly wasm_bindgen__convert__closures________invoke__h8820171d67c63a42: (a: number, b: number, c: number) => void;
5712
+ readonly wasm_bindgen__convert__closures________invoke__h8d4bff015c72dced: (a: number, b: number, c: number) => void;
5713
+ readonly wasm_bindgen__convert__closures________invoke__h9b8f65fef3671550: (a: number, b: number, c: number) => void;
5714
+ readonly wasm_bindgen__convert__closures________invoke__h9b8f65fef3671550_1857: (a: number, b: number, c: number) => void;
5715
+ readonly wasm_bindgen__convert__closures________invoke__h9b8f65fef3671550_1858: (a: number, b: number, c: number) => void;
5716
+ readonly wasm_bindgen__convert__closures________invoke__ha6722a3dec2a6289: (a: number, b: number, c: number) => void;
5717
+ readonly wasm_bindgen__convert__closures________invoke__hc1bc48614b4bd9f4: (a: number, b: number, c: number) => void;
5718
+ readonly wasm_bindgen__convert__closures________invoke__hc9effd77fb63ce9f: (a: number, b: number, c: number) => void;
5719
+ readonly wasm_bindgen__convert__closures________invoke__hce3e088eb8ff7817: (a: number, b: number, c: number) => void;
5720
+ readonly wasm_bindgen__convert__closures________invoke__hd5d8bbcab15ffecb: (a: number, b: number, c: number) => void;
5721
+ readonly wasm_bindgen__convert__closures________invoke__hd7aa8d8ad5f4e473: (a: number, b: number, c: number) => void;
5722
+ readonly wasm_bindgen__convert__closures________invoke__hd98ae6622150137c: (a: number, b: number, c: number) => void;
5723
+ readonly wasm_bindgen__convert__closures________invoke__hde947f8fae7b43c5: (a: number, b: number, c: number) => void;
5724
+ readonly wasm_bindgen__convert__closures________invoke__hf3597466d120c7f4: (a: number, b: number, c: number) => void;
5725
+ readonly wasm_bindgen__convert__closures________invoke__hf594920ae3c3d3d4: (a: number, b: number, c: number) => void;
5726
+ readonly wasm_bindgen__convert__closures________invoke__hf75cb846bd1ed9e9: (a: number, b: number, c: number) => void;
5727
+ readonly wasm_bindgen__convert__closures________invoke__hf9135a8318d544a3: (a: number, b: number, c: number) => void;
5728
+ readonly wasm_bindgen__convert__closures________invoke__hfd4b6b6a3dfad278: (a: number, b: number, c: number) => void;
3894
5729
  readonly __wbindgen_malloc: (a: number, b: number) => number;
3895
5730
  readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
3896
5731
  readonly __wbindgen_exn_store: (a: number) => void;
@@ -3923,3 +5758,20 @@ export function initSync(module: { module: SyncInitInput } | SyncInitInput): Ini
3923
5758
  * @returns {Promise<InitOutput>}
3924
5759
  */
3925
5760
  export default function __wbg_init (module_or_path?: { module_or_path: InitInput | Promise<InitInput> } | InitInput | Promise<InitInput>): Promise<InitOutput>;
5761
+
5762
+ /** Alias of `Molecule.fromSdf`. */
5763
+ export const molFromSdf: typeof Molecule.fromSdf;
5764
+ /** Alias of `Molecule.fromSmiles`. */
5765
+ export const molFromSmiles: typeof Molecule.fromSmiles;
5766
+ /** Alias of `Molecule.fromXyzBlock`. */
5767
+ export const molFromXyzBlock: typeof Molecule.fromXyzBlock;
5768
+ /** Alias of `Molecule.fromMol2`. */
5769
+ export const molFromMol2: typeof Molecule.fromMol2;
5770
+ /** Alias of `Molecule.fromMol`. */
5771
+ export const molFromMol: typeof Molecule.fromMol;
5772
+ /** Alias of `MoleculeBatch.fromSdfRecords`. */
5773
+ export const molsFromSdfRecords: typeof MoleculeBatch.fromSdfRecords;
5774
+ /** Alias of `MoleculeBatch.fromRecords`. */
5775
+ export const molsFromRecords: typeof MoleculeBatch.fromRecords;
5776
+ /** Alias of `MoleculeBatch.fromSmilesList`. */
5777
+ export const molsFromSmilesList: typeof MoleculeBatch.fromSmilesList;