@cosmol-studio/cosmolkit-core 0.5.1-rc.1 → 0.5.1-rc.3

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Files changed (53) hide show
  1. package/README.md +6 -1
  2. package/package.json +2 -2
  3. package/wasm_wasm.d.ts +112 -112
  4. package/wasm_wasm.js +363 -363
  5. package/wasm_wasm_bg.wasm +0 -0
  6. package/wasm_wasm_bg.wasm.d.ts +78 -78
  7. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline0.js +0 -0
  8. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline1.js +0 -0
  9. /package/snippets/{wasm-wasm-9d018322b8677757/inline9.js → wasm-wasm-d9ca1d4d07779bac/inline10.js} +0 -0
  10. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline11.js +0 -0
  11. /package/snippets/{wasm-wasm-9d018322b8677757/inline16.js → wasm-wasm-d9ca1d4d07779bac/inline12.js} +0 -0
  12. /package/snippets/{wasm-wasm-9d018322b8677757/inline12.js → wasm-wasm-d9ca1d4d07779bac/inline13.js} +0 -0
  13. /package/snippets/{wasm-wasm-9d018322b8677757/inline13.js → wasm-wasm-d9ca1d4d07779bac/inline14.js} +0 -0
  14. /package/snippets/{wasm-wasm-9d018322b8677757/inline14.js → wasm-wasm-d9ca1d4d07779bac/inline15.js} +0 -0
  15. /package/snippets/{wasm-wasm-9d018322b8677757/inline15.js → wasm-wasm-d9ca1d4d07779bac/inline16.js} +0 -0
  16. /package/snippets/{wasm-wasm-9d018322b8677757/inline20.js → wasm-wasm-d9ca1d4d07779bac/inline17.js} +0 -0
  17. /package/snippets/{wasm-wasm-9d018322b8677757/inline17.js → wasm-wasm-d9ca1d4d07779bac/inline18.js} +0 -0
  18. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline19.js +0 -0
  19. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline2.js +0 -0
  20. /package/snippets/{wasm-wasm-9d018322b8677757/inline21.js → wasm-wasm-d9ca1d4d07779bac/inline20.js} +0 -0
  21. /package/snippets/{wasm-wasm-9d018322b8677757/inline18.js → wasm-wasm-d9ca1d4d07779bac/inline21.js} +0 -0
  22. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline22.js +0 -0
  23. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline23.js +0 -0
  24. /package/snippets/{wasm-wasm-9d018322b8677757/inline26.js → wasm-wasm-d9ca1d4d07779bac/inline24.js} +0 -0
  25. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline25.js +0 -0
  26. /package/snippets/{wasm-wasm-9d018322b8677757/inline24.js → wasm-wasm-d9ca1d4d07779bac/inline26.js} +0 -0
  27. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline27.js +0 -0
  28. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline28.js +0 -0
  29. /package/snippets/{wasm-wasm-9d018322b8677757/inline31.js → wasm-wasm-d9ca1d4d07779bac/inline29.js} +0 -0
  30. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline3.js +0 -0
  31. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline30.js +0 -0
  32. /package/snippets/{wasm-wasm-9d018322b8677757/inline32.js → wasm-wasm-d9ca1d4d07779bac/inline31.js} +0 -0
  33. /package/snippets/{wasm-wasm-9d018322b8677757/inline29.js → wasm-wasm-d9ca1d4d07779bac/inline32.js} +0 -0
  34. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline33.js +0 -0
  35. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline34.js +0 -0
  36. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline35.js +0 -0
  37. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline36.js +0 -0
  38. /package/snippets/{wasm-wasm-9d018322b8677757/inline38.js → wasm-wasm-d9ca1d4d07779bac/inline37.js} +0 -0
  39. /package/snippets/{wasm-wasm-9d018322b8677757/inline39.js → wasm-wasm-d9ca1d4d07779bac/inline38.js} +0 -0
  40. /package/snippets/{wasm-wasm-9d018322b8677757/inline40.js → wasm-wasm-d9ca1d4d07779bac/inline39.js} +0 -0
  41. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline4.js +0 -0
  42. /package/snippets/{wasm-wasm-9d018322b8677757/inline37.js → wasm-wasm-d9ca1d4d07779bac/inline40.js} +0 -0
  43. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline41.js +0 -0
  44. /package/snippets/{wasm-wasm-9d018322b8677757/inline44.js → wasm-wasm-d9ca1d4d07779bac/inline42.js} +0 -0
  45. /package/snippets/{wasm-wasm-9d018322b8677757/inline42.js → wasm-wasm-d9ca1d4d07779bac/inline43.js} +0 -0
  46. /package/snippets/{wasm-wasm-9d018322b8677757/inline43.js → wasm-wasm-d9ca1d4d07779bac/inline44.js} +0 -0
  47. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline45.js +0 -0
  48. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline46.js +0 -0
  49. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline5.js +0 -0
  50. /package/snippets/{wasm-wasm-9d018322b8677757 → wasm-wasm-d9ca1d4d07779bac}/inline6.js +0 -0
  51. /package/snippets/{wasm-wasm-9d018322b8677757/inline8.js → wasm-wasm-d9ca1d4d07779bac/inline7.js} +0 -0
  52. /package/snippets/{wasm-wasm-9d018322b8677757/inline7.js → wasm-wasm-d9ca1d4d07779bac/inline8.js} +0 -0
  53. /package/snippets/{wasm-wasm-9d018322b8677757/inline10.js → wasm-wasm-d9ca1d4d07779bac/inline9.js} +0 -0
package/README.md CHANGED
@@ -219,9 +219,14 @@ The complete component is [`examples/vue/MoleculePanel.vue`](./examples/vue/Mole
219
219
 
220
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  `Molecule` values own Rust allocations. Keep a value while it is in use and
221
221
  call `.free()` when a long-lived UI state or worker no longer needs it. Methods
222
- such as `withHydrogens()`, `add2dCoordinates()`, and
222
+ such as `withHydrogens()`, `with2dCoordinates()`, and
223
223
  `with3dConformer()` return new values and leave the source value unchanged.
224
224
 
225
+ In-place molecule operations retain the trailing `_` in JavaScript, such as
226
+ `addHydrogens_()` and `add2dCoordinates_()`. Their configured forms also retain
227
+ it: `add2dCoordinatesWithParams_(params)`. Use `with2dCoordinates()` or
228
+ `with2dCoordinatesWithParams(params)` when a new molecule is required.
229
+
225
230
  Fingerprint methods return `Uint32Array` set-bit lists. Coordinate methods
226
231
  return flattened `Float64Array` values. Native binary archives are intentionally
227
232
  not part of the WASM API.
package/package.json CHANGED
@@ -1,8 +1,8 @@
1
1
  {
2
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  "name": "@cosmol-studio/cosmolkit-core",
3
- "version": "0.5.1-rc.1",
3
+ "version": "0.5.1-rc.3",
4
4
  "cosmolkitPreset": "core",
5
- "cosmolkitVersion": "0.5.1-rc.1",
5
+ "cosmolkitVersion": "0.5.1-rc.3",
6
6
  "publishConfig": {
7
7
  "access": "public",
8
8
  "tag": "rc"
package/wasm_wasm.d.ts CHANGED
@@ -653,8 +653,8 @@ export class CxSmilesFields {
653
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  bits(): number;
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  contains(other: CxSmilesFields): boolean;
655
655
  or(other: CxSmilesFields): CxSmilesFields;
656
- static readonly ALL: CxSmilesFields;
657
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  static readonly ALL_BUT_COORDS: CxSmilesFields;
657
+ static readonly ALL: CxSmilesFields;
658
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  static readonly ATOM_LABELS: CxSmilesFields;
659
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  static readonly ATOM_PROPS: CxSmilesFields;
660
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  static readonly BOND_ATROPISOMER: CxSmilesFields;
@@ -968,22 +968,22 @@ export class Molecule {
968
968
  private constructor();
969
969
  free(): void;
970
970
  [Symbol.dispose](): void;
971
- add3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): number;
972
- add3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
973
- addHydrogensWithParams(params: AddHsParams): void;
974
- addHydrogens(params?: AddHsParams | AddHsParamsOptions): void;
975
- assignAromaticityWithParams(params: AromaticityParams): void;
976
- assignAromaticity(params?: AromaticityParams | AromaticityParamsOptions): void;
977
- assignChiralTagsFromStructureWithParams(params: StructureTagParams): void;
978
- assignChiralTagsFromStructure(params?: StructureTagParams | StructureTagParamsOptions): void;
979
- assignCipLabelsWithOptions(options: CipLabelOptions): void;
980
- assignCipLabels(options?: CipLabelOptions | CipLabelOptionsOptions): void;
981
- assignRadicals(): void;
982
- assignRingFamiliesWithParams(params: RingSearchParams): void;
983
- assignRingFamilies(params?: RingSearchParams | RingSearchParamsOptions): void;
984
- assignRings(): void;
985
- assignValenceWithParams(params: ValenceParams): void;
986
- assignValence(params?: ValenceParams | ValenceParamsOptions): void;
971
+ add3dConformerWithParams_(coordinates: number[][], params: Coordinate3DInputParams): number;
972
+ add3dConformer_(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
973
+ addHydrogensWithParams_(params: AddHsParams): void;
974
+ addHydrogens_(params?: AddHsParams | AddHsParamsOptions): void;
975
+ assignAromaticityWithParams_(params: AromaticityParams): void;
976
+ assignAromaticity_(params?: AromaticityParams | AromaticityParamsOptions): void;
977
+ assignChiralTagsFromStructureWithParams_(params: StructureTagParams): void;
978
+ assignChiralTagsFromStructure_(params?: StructureTagParams | StructureTagParamsOptions): void;
979
+ assignCipLabelsWithOptions_(options: CipLabelOptions): void;
980
+ assignCipLabels_(options?: CipLabelOptions | CipLabelOptionsOptions): void;
981
+ assignRadicals_(): void;
982
+ assignRingFamiliesWithParams_(params: RingSearchParams): void;
983
+ assignRingFamilies_(params?: RingSearchParams | RingSearchParamsOptions): void;
984
+ assignRings_(): void;
985
+ assignValenceWithParams_(params: ValenceParams): void;
986
+ assignValence_(params?: ValenceParams | ValenceParamsOptions): void;
987
987
  atomMetadata(recalculate?: boolean): AtomMetadata[];
988
988
  atomPropertyString(id: number, key: string): string | null;
989
989
  /**
@@ -1000,7 +1000,7 @@ export class Molecule {
1000
1000
  bond(index: number): Bond | null;
1001
1001
  bonds(): Bond[];
1002
1002
  cipComputed(): boolean;
1003
- clear3dConformers(): void;
1003
+ clear3dConformers_(): void;
1004
1004
  conformers3d(): Conformer3D[];
1005
1005
  /**
1006
1006
  * Returns the first 2D conformer as a flattened `[x0, y0, ...]` array.
@@ -1031,8 +1031,8 @@ export class Molecule {
1031
1031
  static fromXyzBlock(text: string): Molecule;
1032
1032
  has2dCoordinates(): boolean;
1033
1033
  hasValenceViolation(atom_id: number): boolean;
1034
- kekulizeBondsWithParams(params: KekulizeParams): void;
1035
- kekulizeBonds(params?: KekulizeParams | KekulizeParamsOptions): void;
1034
+ kekulizeBondsWithParams_(params: KekulizeParams): void;
1035
+ kekulizeBonds_(params?: KekulizeParams | KekulizeParamsOptions): void;
1036
1036
  /**
1037
1037
  * Most atoms, last on ties. Empty input throws OperationError.
1038
1038
  */
@@ -1078,12 +1078,12 @@ export class Molecule {
1078
1078
  static readSdfWithParams(text: string, params: SdfReadParams): Molecule;
1079
1079
  static readSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
1080
1080
  static readXyz(text: string): Molecule;
1081
- removeHydrogensWithParams(params: RemoveHsParams): void;
1082
- removeHydrogens(params?: RemoveHsParams | RemoveHsParamsOptions): void;
1083
- sanitizeWithParams(params: SanitizeParams): Molecule;
1081
+ removeHydrogensWithParams_(params: RemoveHsParams): void;
1082
+ removeHydrogens_(params?: RemoveHsParams | RemoveHsParamsOptions): void;
1084
1083
  sanitizeWithParams_(params: SanitizeParams): void;
1085
- sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
1084
+ sanitizeWithParams(params: SanitizeParams): Molecule;
1086
1085
  sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
1086
+ sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
1087
1087
  /**
1088
1088
  * Returns SDF data-field names in their source order, including duplicates.
1089
1089
  */
@@ -1092,18 +1092,18 @@ export class Molecule {
1092
1092
  * Returns the first SDF data-field value with `name`, or an empty string.
1093
1093
  */
1094
1094
  sdfDataFieldOrEmpty(name: string): string;
1095
- set2dCoordinatesWithParams(coordinates: number[][], params: Coordinate2DInputParams): void;
1096
- set2dCoordinates(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): void;
1097
- set3dCoordinatesWithParams(coordinates: number[][], params: Replace3DCoordinatesParams): void;
1098
- set3dCoordinates(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): void;
1099
- setAtomPositionWithParams(atom: number, position: [number, number, number], params: AtomPositionParams): void;
1100
- setAtomPosition(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): void;
1095
+ set2dCoordinatesWithParams_(coordinates: number[][], params: Coordinate2DInputParams): void;
1096
+ set2dCoordinates_(coordinates: number[][], params?: Coordinate2DInputParams | Coordinate2DInputParamsOptions): void;
1097
+ set3dCoordinatesWithParams_(coordinates: number[][], params: Replace3DCoordinatesParams): void;
1098
+ set3dCoordinates_(coordinates: number[][], params?: Replace3DCoordinatesParams | Replace3DCoordinatesParamsOptions): void;
1099
+ setAtomPositionWithParams_(atom: number, position: [number, number, number], params: AtomPositionParams): void;
1100
+ setAtomPosition_(atom: number, position: [number, number, number], params?: AtomPositionParams | AtomPositionParamsOptions): void;
1101
1101
  /**
1102
1102
  * Set metadata in place; COW keeps other molecule copies unchanged.
1103
1103
  */
1104
- setAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): void;
1105
- setOnly3dConformerWithParams(coordinates: number[][], params: Coordinate3DInputParams): number;
1106
- setOnly3dConformer(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
1104
+ setAtomProperty_(atom: number, key: string, value: boolean | number | string | number[] | string[]): void;
1105
+ setOnly3dConformerWithParams_(coordinates: number[][], params: Coordinate3DInputParams): number;
1106
+ setOnly3dConformer_(coordinates: number[][], params?: Coordinate3DInputParams | Coordinate3DInputParamsOptions): number;
1107
1107
  tetrahedralStereo(): TetrahedralStereo[];
1108
1108
  toBuilder(): MoleculeBuilder;
1109
1109
  toCxSmilesWithParams(params: CxSmilesWriteParams): string;
@@ -1562,10 +1562,10 @@ export class SanitizeOperations {
1562
1562
  or(other: SanitizeOperations): SanitizeOperations;
1563
1563
  static readonly ADJUST_HS: SanitizeOperations;
1564
1564
  static readonly ALL: SanitizeOperations;
1565
- static readonly CLEANUP: SanitizeOperations;
1566
1565
  static readonly CLEANUP_ATROPISOMERS: SanitizeOperations;
1567
1566
  static readonly CLEANUP_CHIRALITY: SanitizeOperations;
1568
1567
  static readonly CLEANUP_ORGANOMETALLICS: SanitizeOperations;
1568
+ static readonly CLEANUP: SanitizeOperations;
1569
1569
  static readonly FIND_RADICALS: SanitizeOperations;
1570
1570
  static readonly KEKULIZE: SanitizeOperations;
1571
1571
  static readonly NONE: SanitizeOperations;
@@ -2568,22 +2568,22 @@ export interface InitOutput {
2568
2568
  readonly molecularioerror_stage: (a: number) => any;
2569
2569
  readonly molecularioerror_threeD: (a: number) => any;
2570
2570
  readonly molecularioerror_twoD: (a: number) => any;
2571
- readonly molecule_add3dConformer: (a: number, b: any, c: any) => [number, number, number];
2572
- readonly molecule_add3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
2573
- readonly molecule_addHydrogens: (a: number, b: any) => [number, number];
2574
- readonly molecule_addHydrogensWithParams: (a: number, b: any) => [number, number];
2575
- readonly molecule_assignAromaticity: (a: number, b: any) => [number, number];
2576
- readonly molecule_assignAromaticityWithParams: (a: number, b: number) => [number, number];
2577
- readonly molecule_assignChiralTagsFromStructure: (a: number, b: any) => [number, number];
2578
- readonly molecule_assignChiralTagsFromStructureWithParams: (a: number, b: number) => [number, number];
2579
- readonly molecule_assignCipLabels: (a: number, b: any) => [number, number];
2580
- readonly molecule_assignCipLabelsWithOptions: (a: number, b: number) => [number, number];
2581
- readonly molecule_assignRadicals: (a: number) => [number, number];
2582
- readonly molecule_assignRingFamilies: (a: number, b: any) => [number, number];
2583
- readonly molecule_assignRingFamiliesWithParams: (a: number, b: any) => [number, number];
2584
- readonly molecule_assignRings: (a: number) => [number, number];
2585
- readonly molecule_assignValence: (a: number, b: any) => [number, number];
2586
- readonly molecule_assignValenceWithParams: (a: number, b: number) => [number, number];
2571
+ readonly molecule_add3dConformerWithParams_: (a: number, b: any, c: number) => [number, number, number];
2572
+ readonly molecule_add3dConformer_: (a: number, b: any, c: any) => [number, number, number];
2573
+ readonly molecule_addHydrogensWithParams_: (a: number, b: any) => [number, number];
2574
+ readonly molecule_addHydrogens_: (a: number, b: any) => [number, number];
2575
+ readonly molecule_assignAromaticityWithParams_: (a: number, b: number) => [number, number];
2576
+ readonly molecule_assignAromaticity_: (a: number, b: any) => [number, number];
2577
+ readonly molecule_assignChiralTagsFromStructureWithParams_: (a: number, b: number) => [number, number];
2578
+ readonly molecule_assignChiralTagsFromStructure_: (a: number, b: any) => [number, number];
2579
+ readonly molecule_assignCipLabelsWithOptions_: (a: number, b: number) => [number, number];
2580
+ readonly molecule_assignCipLabels_: (a: number, b: any) => [number, number];
2581
+ readonly molecule_assignRadicals_: (a: number) => [number, number];
2582
+ readonly molecule_assignRingFamiliesWithParams_: (a: number, b: any) => [number, number];
2583
+ readonly molecule_assignRingFamilies_: (a: number, b: any) => [number, number];
2584
+ readonly molecule_assignRings_: (a: number) => [number, number];
2585
+ readonly molecule_assignValenceWithParams_: (a: number, b: number) => [number, number];
2586
+ readonly molecule_assignValence_: (a: number, b: any) => [number, number];
2587
2587
  readonly molecule_atom: (a: number, b: any) => [number, number, number];
2588
2588
  readonly molecule_atomMetadata: (a: number, b: any) => [number, number, number, number];
2589
2589
  readonly molecule_atomProperty: (a: number, b: any, c: number, d: number) => [number, number, number];
@@ -2594,7 +2594,7 @@ export interface InitOutput {
2594
2594
  readonly molecule_bondPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
2595
2595
  readonly molecule_bonds: (a: number) => [number, number];
2596
2596
  readonly molecule_cipComputed: (a: number) => [number, number, number];
2597
- readonly molecule_clear3dConformers: (a: number) => [number, number];
2597
+ readonly molecule_clear3dConformers_: (a: number) => [number, number];
2598
2598
  readonly molecule_conformers3d: (a: number) => any;
2599
2599
  readonly molecule_coordinates2d: (a: number) => [number, number];
2600
2600
  readonly molecule_coordinates3d: (a: number, b: any) => [number, number, number, number];
@@ -2619,8 +2619,8 @@ export interface InitOutput {
2619
2619
  readonly molecule_fromXyzBlock: (a: number, b: number) => [number, number, number];
2620
2620
  readonly molecule_has2dCoordinates: (a: number) => number;
2621
2621
  readonly molecule_hasValenceViolation: (a: number, b: any) => [number, number, number];
2622
- readonly molecule_kekulizeBonds: (a: number, b: any) => [number, number];
2623
- readonly molecule_kekulizeBondsWithParams: (a: number, b: any) => [number, number];
2622
+ readonly molecule_kekulizeBondsWithParams_: (a: number, b: any) => [number, number];
2623
+ readonly molecule_kekulizeBonds_: (a: number, b: any) => [number, number];
2624
2624
  readonly molecule_largestFragment: (a: number) => [number, number, number];
2625
2625
  readonly molecule_nameOrEmpty: (a: number) => [number, number, number, number];
2626
2626
  readonly molecule_new: () => number;
@@ -2641,23 +2641,23 @@ export interface InitOutput {
2641
2641
  readonly molecule_readSdf: (a: number, b: number, c: any) => [number, number, number];
2642
2642
  readonly molecule_readSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
2643
2643
  readonly molecule_readXyz: (a: number, b: number) => [number, number, number];
2644
- readonly molecule_removeHydrogens: (a: number, b: any) => [number, number];
2645
- readonly molecule_removeHydrogensWithParams: (a: number, b: any) => [number, number];
2644
+ readonly molecule_removeHydrogensWithParams_: (a: number, b: any) => [number, number];
2645
+ readonly molecule_removeHydrogens_: (a: number, b: any) => [number, number];
2646
2646
  readonly molecule_sanitize: (a: number, b: any) => [number, number, number];
2647
2647
  readonly molecule_sanitizeWithParams: (a: number, b: any) => [number, number, number];
2648
2648
  readonly molecule_sanitizeWithParams_: (a: number, b: any) => [number, number];
2649
2649
  readonly molecule_sanitize_: (a: number, b: any) => [number, number];
2650
2650
  readonly molecule_sdfDataFieldNames: (a: number) => [number, number, number, number];
2651
2651
  readonly molecule_sdfDataFieldOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
2652
- readonly molecule_set2dCoordinates: (a: number, b: any, c: any) => [number, number];
2653
- readonly molecule_set2dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number];
2654
- readonly molecule_set3dCoordinates: (a: number, b: any, c: any) => [number, number];
2655
- readonly molecule_set3dCoordinatesWithParams: (a: number, b: any, c: number) => [number, number];
2656
- readonly molecule_setAtomPosition: (a: number, b: any, c: any, d: any) => [number, number];
2657
- readonly molecule_setAtomPositionWithParams: (a: number, b: any, c: any, d: number) => [number, number];
2658
- readonly molecule_setAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number];
2659
- readonly molecule_setOnly3dConformer: (a: number, b: any, c: any) => [number, number, number];
2660
- readonly molecule_setOnly3dConformerWithParams: (a: number, b: any, c: number) => [number, number, number];
2652
+ readonly molecule_set2dCoordinatesWithParams_: (a: number, b: any, c: number) => [number, number];
2653
+ readonly molecule_set2dCoordinates_: (a: number, b: any, c: any) => [number, number];
2654
+ readonly molecule_set3dCoordinatesWithParams_: (a: number, b: any, c: number) => [number, number];
2655
+ readonly molecule_set3dCoordinates_: (a: number, b: any, c: any) => [number, number];
2656
+ readonly molecule_setAtomPositionWithParams_: (a: number, b: any, c: any, d: number) => [number, number];
2657
+ readonly molecule_setAtomPosition_: (a: number, b: any, c: any, d: any) => [number, number];
2658
+ readonly molecule_setAtomProperty_: (a: number, b: any, c: number, d: number, e: any) => [number, number];
2659
+ readonly molecule_setOnly3dConformerWithParams_: (a: number, b: any, c: number) => [number, number, number];
2660
+ readonly molecule_setOnly3dConformer_: (a: number, b: any, c: any) => [number, number, number];
2661
2661
  readonly molecule_tetrahedralStereo: (a: number) => [number, number, number];
2662
2662
  readonly molecule_toBuilder: (a: number) => number;
2663
2663
  readonly molecule_toCxSmiles: (a: number, b: any) => [number, number, number, number];
@@ -3223,54 +3223,54 @@ export interface InitOutput {
3223
3223
  readonly xyzwriteparams_precision: (a: number) => number;
3224
3224
  readonly xyzwriteparams_set_conformerId: (a: number, b: any) => [number, number];
3225
3225
  readonly xyzwriteparams_set_precision: (a: number, b: any) => [number, number];
3226
- readonly wasm_bindgen__convert__closures________invoke__h178df678dabc3e1c: (a: number, b: number, c: number) => void;
3227
- readonly wasm_bindgen__convert__closures________invoke__h198ffb4b0e0e50a1: (a: number, b: number, c: number) => void;
3228
- readonly wasm_bindgen__convert__closures________invoke__h1c4cb3d9d1336853: (a: number, b: number, c: number) => void;
3229
- readonly wasm_bindgen__convert__closures________invoke__h1c4cb3d9d1336853_440: (a: number, b: number, c: number) => void;
3230
- readonly wasm_bindgen__convert__closures________invoke__h1c4cb3d9d1336853_526: (a: number, b: number, c: number) => void;
3231
- readonly wasm_bindgen__convert__closures________invoke__h1c4cb3d9d1336853_859: (a: number, b: number, c: number) => void;
3232
- readonly wasm_bindgen__convert__closures________invoke__h1c4cb3d9d1336853_860: (a: number, b: number, c: number) => void;
3233
- readonly wasm_bindgen__convert__closures________invoke__h1c4cb3d9d1336853_917: (a: number, b: number, c: number) => void;
3234
- readonly wasm_bindgen__convert__closures________invoke__h231e942364ddf723: (a: number, b: number, c: number) => void;
3235
- readonly wasm_bindgen__convert__closures________invoke__h231e942364ddf723_275: (a: number, b: number, c: number) => void;
3236
- readonly wasm_bindgen__convert__closures________invoke__h231e942364ddf723_895: (a: number, b: number, c: number) => void;
3237
- readonly wasm_bindgen__convert__closures________invoke__h231e942364ddf723_896: (a: number, b: number, c: number) => void;
3238
- readonly wasm_bindgen__convert__closures________invoke__h231e942364ddf723_944: (a: number, b: number, c: number) => void;
3239
- readonly wasm_bindgen__convert__closures________invoke__h231e942364ddf723_945: (a: number, b: number, c: number) => void;
3240
- readonly wasm_bindgen__convert__closures________invoke__h23396e77971334b9: (a: number, b: number, c: number) => void;
3241
- readonly wasm_bindgen__convert__closures________invoke__h2377eb9578e0f831: (a: number, b: number, c: number) => void;
3242
- readonly wasm_bindgen__convert__closures________invoke__h24693805cd76e581: (a: number, b: number, c: number) => void;
3243
- readonly wasm_bindgen__convert__closures________invoke__h2892a7ef27cde407: (a: number, b: number, c: number) => void;
3244
- readonly wasm_bindgen__convert__closures________invoke__h2af2d9c887402aac: (a: number, b: number, c: number) => void;
3245
- readonly wasm_bindgen__convert__closures________invoke__h386d59d2151cc433: (a: number, b: number, c: number) => void;
3246
- readonly wasm_bindgen__convert__closures________invoke__h386d59d2151cc433_438: (a: number, b: number, c: number) => void;
3247
- readonly wasm_bindgen__convert__closures________invoke__h386d59d2151cc433_439: (a: number, b: number, c: number) => void;
3248
- readonly wasm_bindgen__convert__closures________invoke__h386d59d2151cc433_762: (a: number, b: number, c: number) => void;
3249
- readonly wasm_bindgen__convert__closures________invoke__h386d59d2151cc433_775: (a: number, b: number, c: number) => void;
3250
- readonly wasm_bindgen__convert__closures________invoke__h4bc8a343ce940adf: (a: number, b: number, c: number) => void;
3251
- readonly wasm_bindgen__convert__closures________invoke__h583341870d0f887e: (a: number, b: number, c: number) => void;
3252
- readonly wasm_bindgen__convert__closures________invoke__h5d0ef25597dc3954: (a: number, b: number, c: number) => void;
3253
- readonly wasm_bindgen__convert__closures________invoke__h5d0ef25597dc3954_441: (a: number, b: number, c: number) => void;
3254
- readonly wasm_bindgen__convert__closures________invoke__h5d0ef25597dc3954_527: (a: number, b: number, c: number) => void;
3255
- readonly wasm_bindgen__convert__closures________invoke__h5d0ef25597dc3954_687: (a: number, b: number, c: number) => void;
3256
- readonly wasm_bindgen__convert__closures________invoke__h5d0ef25597dc3954_858: (a: number, b: number, c: number) => void;
3257
- readonly wasm_bindgen__convert__closures________invoke__h5d0ef25597dc3954_887: (a: number, b: number, c: number) => void;
3258
- readonly wasm_bindgen__convert__closures________invoke__h6d97a02f6fe72a88: (a: number, b: number, c: number) => void;
3259
- readonly wasm_bindgen__convert__closures________invoke__h7bb2e52b4349dd0c: (a: number, b: number, c: number) => void;
3260
- readonly wasm_bindgen__convert__closures________invoke__h7bb2e52b4349dd0c_897: (a: number, b: number, c: number) => void;
3261
- readonly wasm_bindgen__convert__closures________invoke__h7bb2e52b4349dd0c_898: (a: number, b: number, c: number) => void;
3262
- readonly wasm_bindgen__convert__closures________invoke__h85b6369a369eeed7: (a: number, b: number, c: number) => void;
3263
- readonly wasm_bindgen__convert__closures________invoke__h951acd8de4743fce: (a: number, b: number, c: number) => void;
3264
- readonly wasm_bindgen__convert__closures________invoke__ha1b498414495135a: (a: number, b: number, c: number) => void;
3265
- readonly wasm_bindgen__convert__closures________invoke__ha1b498414495135a_943: (a: number, b: number, c: number) => void;
3266
- readonly wasm_bindgen__convert__closures________invoke__ha1b498414495135a_946: (a: number, b: number, c: number) => void;
3267
- readonly wasm_bindgen__convert__closures________invoke__hba6150cb36800f91: (a: number, b: number, c: number) => void;
3268
- readonly wasm_bindgen__convert__closures________invoke__hc0ed868279344f38: (a: number, b: number, c: number) => void;
3269
- readonly wasm_bindgen__convert__closures________invoke__hc19dff1b70fabc66: (a: number, b: number, c: number) => void;
3270
- readonly wasm_bindgen__convert__closures________invoke__hc7534f7d1c2e67b9: (a: number, b: number, c: number) => void;
3271
- readonly wasm_bindgen__convert__closures________invoke__hd21952aec2fafd42: (a: number, b: number, c: number) => void;
3272
- readonly wasm_bindgen__convert__closures________invoke__he439223705613f02: (a: number, b: number, c: number) => void;
3273
- readonly wasm_bindgen__convert__closures________invoke__hf3d3e840f874b0ed: (a: number, b: number, c: number) => void;
3226
+ readonly wasm_bindgen__convert__closures________invoke__h0485e3d95e0debb4: (a: number, b: number, c: number) => void;
3227
+ readonly wasm_bindgen__convert__closures________invoke__h080445454546612d: (a: number, b: number, c: number) => void;
3228
+ readonly wasm_bindgen__convert__closures________invoke__h080445454546612d_437: (a: number, b: number, c: number) => void;
3229
+ readonly wasm_bindgen__convert__closures________invoke__h080445454546612d_530: (a: number, b: number, c: number) => void;
3230
+ readonly wasm_bindgen__convert__closures________invoke__h080445454546612d_685: (a: number, b: number, c: number) => void;
3231
+ readonly wasm_bindgen__convert__closures________invoke__h080445454546612d_856: (a: number, b: number, c: number) => void;
3232
+ readonly wasm_bindgen__convert__closures________invoke__h080445454546612d_887: (a: number, b: number, c: number) => void;
3233
+ readonly wasm_bindgen__convert__closures________invoke__h10597fc4c587520a: (a: number, b: number, c: number) => void;
3234
+ readonly wasm_bindgen__convert__closures________invoke__h10597fc4c587520a_439: (a: number, b: number, c: number) => void;
3235
+ readonly wasm_bindgen__convert__closures________invoke__h10597fc4c587520a_440: (a: number, b: number, c: number) => void;
3236
+ readonly wasm_bindgen__convert__closures________invoke__h10597fc4c587520a_762: (a: number, b: number, c: number) => void;
3237
+ readonly wasm_bindgen__convert__closures________invoke__h10597fc4c587520a_775: (a: number, b: number, c: number) => void;
3238
+ readonly wasm_bindgen__convert__closures________invoke__h13813aace1289f83: (a: number, b: number, c: number) => void;
3239
+ readonly wasm_bindgen__convert__closures________invoke__h1b060ea05a12daf7: (a: number, b: number, c: number) => void;
3240
+ readonly wasm_bindgen__convert__closures________invoke__h22f0e886c34a472f: (a: number, b: number, c: number) => void;
3241
+ readonly wasm_bindgen__convert__closures________invoke__h22f0e886c34a472f_441: (a: number, b: number, c: number) => void;
3242
+ readonly wasm_bindgen__convert__closures________invoke__h22f0e886c34a472f_529: (a: number, b: number, c: number) => void;
3243
+ readonly wasm_bindgen__convert__closures________invoke__h22f0e886c34a472f_858: (a: number, b: number, c: number) => void;
3244
+ readonly wasm_bindgen__convert__closures________invoke__h22f0e886c34a472f_860: (a: number, b: number, c: number) => void;
3245
+ readonly wasm_bindgen__convert__closures________invoke__h22f0e886c34a472f_917: (a: number, b: number, c: number) => void;
3246
+ readonly wasm_bindgen__convert__closures________invoke__h23768dffde31bca0: (a: number, b: number, c: number) => void;
3247
+ readonly wasm_bindgen__convert__closures________invoke__h30aff42c35baa0ba: (a: number, b: number, c: number) => void;
3248
+ readonly wasm_bindgen__convert__closures________invoke__h30aff42c35baa0ba_943: (a: number, b: number, c: number) => void;
3249
+ readonly wasm_bindgen__convert__closures________invoke__h30aff42c35baa0ba_944: (a: number, b: number, c: number) => void;
3250
+ readonly wasm_bindgen__convert__closures________invoke__h314fc7f936a33ce4: (a: number, b: number, c: number) => void;
3251
+ readonly wasm_bindgen__convert__closures________invoke__h314fc7f936a33ce4_276: (a: number, b: number, c: number) => void;
3252
+ readonly wasm_bindgen__convert__closures________invoke__h314fc7f936a33ce4_895: (a: number, b: number, c: number) => void;
3253
+ readonly wasm_bindgen__convert__closures________invoke__h314fc7f936a33ce4_898: (a: number, b: number, c: number) => void;
3254
+ readonly wasm_bindgen__convert__closures________invoke__h314fc7f936a33ce4_945: (a: number, b: number, c: number) => void;
3255
+ readonly wasm_bindgen__convert__closures________invoke__h314fc7f936a33ce4_946: (a: number, b: number, c: number) => void;
3256
+ readonly wasm_bindgen__convert__closures________invoke__h3d8935155e641acf: (a: number, b: number, c: number) => void;
3257
+ readonly wasm_bindgen__convert__closures________invoke__h414d0fae18ed0f88: (a: number, b: number, c: number) => void;
3258
+ readonly wasm_bindgen__convert__closures________invoke__h48163dc21c34fd90: (a: number, b: number, c: number) => void;
3259
+ readonly wasm_bindgen__convert__closures________invoke__h67c7f9946f740772: (a: number, b: number, c: number) => void;
3260
+ readonly wasm_bindgen__convert__closures________invoke__h6814fba08a762af5: (a: number, b: number, c: number) => void;
3261
+ readonly wasm_bindgen__convert__closures________invoke__h68319b06b93c132a: (a: number, b: number, c: number) => void;
3262
+ readonly wasm_bindgen__convert__closures________invoke__h83407da4927a4278: (a: number, b: number, c: number) => void;
3263
+ readonly wasm_bindgen__convert__closures________invoke__h869a96bba3aba862: (a: number, b: number, c: number) => void;
3264
+ readonly wasm_bindgen__convert__closures________invoke__h958e14558956c74b: (a: number, b: number, c: number) => void;
3265
+ readonly wasm_bindgen__convert__closures________invoke__h95f1dce7c14c7119: (a: number, b: number, c: number) => void;
3266
+ readonly wasm_bindgen__convert__closures________invoke__ha93c7bd3c1eac2a8: (a: number, b: number, c: number) => void;
3267
+ readonly wasm_bindgen__convert__closures________invoke__ha93c7bd3c1eac2a8_896: (a: number, b: number, c: number) => void;
3268
+ readonly wasm_bindgen__convert__closures________invoke__ha93c7bd3c1eac2a8_897: (a: number, b: number, c: number) => void;
3269
+ readonly wasm_bindgen__convert__closures________invoke__had4db4039ec66ccb: (a: number, b: number, c: number) => void;
3270
+ readonly wasm_bindgen__convert__closures________invoke__hb9fbe5605f79659d: (a: number, b: number, c: number) => void;
3271
+ readonly wasm_bindgen__convert__closures________invoke__hc0d7f874d688079b: (a: number, b: number, c: number) => void;
3272
+ readonly wasm_bindgen__convert__closures________invoke__hce820f824680960c: (a: number, b: number, c: number) => void;
3273
+ readonly wasm_bindgen__convert__closures________invoke__hf8ba65612119d19b: (a: number, b: number, c: number) => void;
3274
3274
  readonly __wbindgen_malloc: (a: number, b: number) => number;
3275
3275
  readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
3276
3276
  readonly __wbindgen_exn_store: (a: number) => void;