@cosmol-studio/cosmolkit-core-analysis 0.5.1-rc.3 → 0.5.1-rc.4

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Files changed (94) hide show
  1. package/package.json +2 -2
  2. package/snippets/wasm-wasm-8d351253ad5d1fc8/inline70.js +1 -0
  3. package/snippets/wasm-wasm-8d351253ad5d1fc8/inline71.js +1 -0
  4. package/wasm_wasm.d.ts +162 -86
  5. package/wasm_wasm.js +806 -501
  6. package/wasm_wasm_bg.wasm +0 -0
  7. package/wasm_wasm_bg.wasm.d.ts +104 -82
  8. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline0.js +0 -0
  9. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline1.js +0 -0
  10. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline9.js → wasm-wasm-8d351253ad5d1fc8/inline10.js} +0 -0
  11. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline12.js → wasm-wasm-8d351253ad5d1fc8/inline11.js} +0 -0
  12. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline11.js → wasm-wasm-8d351253ad5d1fc8/inline12.js} +0 -0
  13. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline13.js +0 -0
  14. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline14.js +0 -0
  15. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline19.js → wasm-wasm-8d351253ad5d1fc8/inline15.js} +0 -0
  16. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline18.js → wasm-wasm-8d351253ad5d1fc8/inline16.js} +0 -0
  17. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline17.js +0 -0
  18. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline16.js → wasm-wasm-8d351253ad5d1fc8/inline18.js} +0 -0
  19. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline15.js → wasm-wasm-8d351253ad5d1fc8/inline19.js} +0 -0
  20. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline3.js → wasm-wasm-8d351253ad5d1fc8/inline2.js} +0 -0
  21. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline24.js → wasm-wasm-8d351253ad5d1fc8/inline20.js} +0 -0
  22. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline20.js → wasm-wasm-8d351253ad5d1fc8/inline21.js} +0 -0
  23. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline22.js +0 -0
  24. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline21.js → wasm-wasm-8d351253ad5d1fc8/inline23.js} +0 -0
  25. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline23.js → wasm-wasm-8d351253ad5d1fc8/inline24.js} +0 -0
  26. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline26.js → wasm-wasm-8d351253ad5d1fc8/inline25.js} +0 -0
  27. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline25.js → wasm-wasm-8d351253ad5d1fc8/inline26.js} +0 -0
  28. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline29.js → wasm-wasm-8d351253ad5d1fc8/inline27.js} +0 -0
  29. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline27.js → wasm-wasm-8d351253ad5d1fc8/inline28.js} +0 -0
  30. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline28.js → wasm-wasm-8d351253ad5d1fc8/inline29.js} +0 -0
  31. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline2.js → wasm-wasm-8d351253ad5d1fc8/inline3.js} +0 -0
  32. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline30.js +0 -0
  33. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline31.js +0 -0
  34. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline33.js → wasm-wasm-8d351253ad5d1fc8/inline32.js} +0 -0
  35. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline32.js → wasm-wasm-8d351253ad5d1fc8/inline33.js} +0 -0
  36. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline34.js +0 -0
  37. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline35.js +0 -0
  38. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline36.js +0 -0
  39. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline37.js +0 -0
  40. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline38.js +0 -0
  41. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline40.js → wasm-wasm-8d351253ad5d1fc8/inline39.js} +0 -0
  42. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline4.js +0 -0
  43. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline39.js → wasm-wasm-8d351253ad5d1fc8/inline40.js} +0 -0
  44. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline41.js +0 -0
  45. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline44.js → wasm-wasm-8d351253ad5d1fc8/inline42.js} +0 -0
  46. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline46.js → wasm-wasm-8d351253ad5d1fc8/inline43.js} +0 -0
  47. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline42.js → wasm-wasm-8d351253ad5d1fc8/inline44.js} +0 -0
  48. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline45.js +0 -0
  49. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline43.js → wasm-wasm-8d351253ad5d1fc8/inline46.js} +0 -0
  50. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline47.js +0 -0
  51. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline50.js → wasm-wasm-8d351253ad5d1fc8/inline48.js} +0 -0
  52. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline48.js → wasm-wasm-8d351253ad5d1fc8/inline49.js} +0 -0
  53. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline5.js +0 -0
  54. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline49.js → wasm-wasm-8d351253ad5d1fc8/inline50.js} +0 -0
  55. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline51.js +0 -0
  56. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline52.js +0 -0
  57. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline55.js → wasm-wasm-8d351253ad5d1fc8/inline53.js} +0 -0
  58. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline57.js → wasm-wasm-8d351253ad5d1fc8/inline54.js} +0 -0
  59. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline53.js → wasm-wasm-8d351253ad5d1fc8/inline55.js} +0 -0
  60. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline54.js → wasm-wasm-8d351253ad5d1fc8/inline56.js} +0 -0
  61. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline56.js → wasm-wasm-8d351253ad5d1fc8/inline57.js} +0 -0
  62. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline63.js → wasm-wasm-8d351253ad5d1fc8/inline58.js} +0 -0
  63. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline61.js → wasm-wasm-8d351253ad5d1fc8/inline59.js} +0 -0
  64. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline6.js +0 -0
  65. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline62.js → wasm-wasm-8d351253ad5d1fc8/inline60.js} +0 -0
  66. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline64.js → wasm-wasm-8d351253ad5d1fc8/inline61.js} +0 -0
  67. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline59.js → wasm-wasm-8d351253ad5d1fc8/inline62.js} +0 -0
  68. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline58.js → wasm-wasm-8d351253ad5d1fc8/inline63.js} +0 -0
  69. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline60.js → wasm-wasm-8d351253ad5d1fc8/inline64.js} +0 -0
  70. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline65.js +0 -0
  71. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline67.js → wasm-wasm-8d351253ad5d1fc8/inline66.js} +0 -0
  72. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline66.js → wasm-wasm-8d351253ad5d1fc8/inline67.js} +0 -0
  73. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline68.js +0 -0
  74. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline69.js +0 -0
  75. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline7.js +0 -0
  76. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline72.js +0 -0
  77. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline71.js → wasm-wasm-8d351253ad5d1fc8/inline73.js} +0 -0
  78. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline74.js +0 -0
  79. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline70.js → wasm-wasm-8d351253ad5d1fc8/inline75.js} +0 -0
  80. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline73.js → wasm-wasm-8d351253ad5d1fc8/inline76.js} +0 -0
  81. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline75.js → wasm-wasm-8d351253ad5d1fc8/inline77.js} +0 -0
  82. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline76.js → wasm-wasm-8d351253ad5d1fc8/inline78.js} +0 -0
  83. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline77.js → wasm-wasm-8d351253ad5d1fc8/inline79.js} +0 -0
  84. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline8.js +0 -0
  85. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline79.js → wasm-wasm-8d351253ad5d1fc8/inline80.js} +0 -0
  86. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline78.js → wasm-wasm-8d351253ad5d1fc8/inline81.js} +0 -0
  87. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline80.js → wasm-wasm-8d351253ad5d1fc8/inline82.js} +0 -0
  88. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline81.js → wasm-wasm-8d351253ad5d1fc8/inline83.js} +0 -0
  89. /package/snippets/{wasm-wasm-d9ca1d4d07779bac → wasm-wasm-8d351253ad5d1fc8}/inline84.js +0 -0
  90. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline82.js → wasm-wasm-8d351253ad5d1fc8/inline85.js} +0 -0
  91. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline83.js → wasm-wasm-8d351253ad5d1fc8/inline86.js} +0 -0
  92. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline85.js → wasm-wasm-8d351253ad5d1fc8/inline87.js} +0 -0
  93. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline86.js → wasm-wasm-8d351253ad5d1fc8/inline88.js} +0 -0
  94. /package/snippets/{wasm-wasm-d9ca1d4d07779bac/inline10.js → wasm-wasm-8d351253ad5d1fc8/inline9.js} +0 -0
package/package.json CHANGED
@@ -1,8 +1,8 @@
1
1
  {
2
2
  "name": "@cosmol-studio/cosmolkit-core-analysis",
3
- "version": "0.5.1-rc.3",
3
+ "version": "0.5.1-rc.4",
4
4
  "cosmolkitPreset": "core-analysis",
5
- "cosmolkitVersion": "0.5.1-rc.3",
5
+ "cosmolkitVersion": "0.5.1-rc.4",
6
6
  "publishConfig": {
7
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  "access": "public",
8
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  "tag": "rc"
@@ -0,0 +1 @@
1
+ export function visitPdbWriteParams(v,f){try{f(v);}catch(cause){throw new TypeError('invalid PdbWriteParams',{cause});}}
@@ -0,0 +1 @@
1
+ export function visit_PdbWriteParamsOptions_configuration(value, visit) { visit(value); }
package/wasm_wasm.d.ts CHANGED
@@ -266,6 +266,13 @@ export interface PatternFingerprintParamsOptions {
266
266
  }
267
267
 
268
268
 
269
+ export interface PdbWriteParamsOptions {
270
+ coordinateSelection?: MolCoordinateSelection | null;
271
+ allConformers?: boolean;
272
+ flavor?: number;
273
+ }
274
+
275
+
269
276
  export interface PotentialStereoParamsOptions {
270
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  clean?: boolean;
271
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  flagPossible?: boolean;
@@ -1102,8 +1109,8 @@ export class CxSmilesFields {
1102
1109
  bits(): number;
1103
1110
  contains(other: CxSmilesFields): boolean;
1104
1111
  or(other: CxSmilesFields): CxSmilesFields;
1105
- static readonly ALL_BUT_COORDS: CxSmilesFields;
1106
1112
  static readonly ALL: CxSmilesFields;
1113
+ static readonly ALL_BUT_COORDS: CxSmilesFields;
1107
1114
  static readonly ATOM_LABELS: CxSmilesFields;
1108
1115
  static readonly ATOM_PROPS: CxSmilesFields;
1109
1116
  static readonly BOND_ATROPISOMER: CxSmilesFields;
@@ -1944,10 +1951,10 @@ export class Molecule {
1944
1951
  static readXyz(text: string): Molecule;
1945
1952
  removeHydrogensWithParams_(params: RemoveHsParams): void;
1946
1953
  removeHydrogens_(params?: RemoveHsParams | RemoveHsParamsOptions): void;
1947
- sanitizeWithParams_(params: SanitizeParams): void;
1948
1954
  sanitizeWithParams(params: SanitizeParams): Molecule;
1949
- sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
1955
+ sanitizeWithParams_(params: SanitizeParams): void;
1950
1956
  sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
1957
+ sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
1951
1958
  /**
1952
1959
  * Returns SDF data-field names in their source order, including duplicates.
1953
1960
  */
@@ -2011,6 +2018,12 @@ export class Molecule {
2011
2018
  toFragmentSmiles(atoms: number[], params?: FragmentSmilesWriteParams | FragmentSmilesWriteParamsOptions): string;
2012
2019
  toMolWithParams(params: MolBlockWriteParams): string;
2013
2020
  toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
2021
+ toPdbWithParams(params: PdbWriteParams): string;
2022
+ /**
2023
+ * Return PDB text, never mutate the molecule. Multiple coordinate sets
2024
+ * require dimension/ID selection or explicit allConformers.
2025
+ */
2026
+ toPdb(params?: PdbWriteParams | PdbWriteParamsOptions): string;
2014
2027
  toRandomSmilesWithParams(count: number, seed: number, params: RandomSmilesWriteParams): string[];
2015
2028
  toRandomSmiles(count: number, seed: number, params?: RandomSmilesWriteParams | RandomSmilesWriteParamsOptions): string[];
2016
2029
  toSdf2dWithParams(params: MolBlockWriteParams): string;
@@ -2416,6 +2429,47 @@ export class PatternFingerprintParams {
2416
2429
  tautomeric: boolean;
2417
2430
  }
2418
2431
 
2432
+ /**
2433
+ * Structured PDB writer failure. The thrown Error exposes this value as detail.
2434
+ */
2435
+ export class PdbWriteError {
2436
+ private constructor();
2437
+ free(): void;
2438
+ [Symbol.dispose](): void;
2439
+ readonly cause: Error | null;
2440
+ readonly coordinateId: number | null;
2441
+ readonly dimension: CoordinateDimension | null;
2442
+ readonly domain: string;
2443
+ readonly feature: string | null;
2444
+ readonly kind: string;
2445
+ readonly message: string;
2446
+ readonly threeD: number | null;
2447
+ readonly twoD: number | null;
2448
+ }
2449
+
2450
+ /**
2451
+ * PDB writer options. No coordinates are generated or written back.
2452
+ */
2453
+ export class PdbWriteParams {
2454
+ free(): void;
2455
+ [Symbol.dispose](): void;
2456
+ constructor(coordinate_selection?: MolCoordinateSelection | null, all_conformers?: boolean, flavor?: number);
2457
+ /**
2458
+ * Write all stored sets: 2D then 3D, each in storage order. Mutually
2459
+ * exclusive with explicit single-set selection. PDB loses CK IDs/dimensions.
2460
+ */
2461
+ allConformers: boolean;
2462
+ /**
2463
+ * Unique-or-error automatic resolution or an explicit dimension and stored ID.
2464
+ */
2465
+ get coordinateSelection(): MolCoordinateSelection;
2466
+ set coordinateSelection(value: MolCoordinateSelection | null);
2467
+ /**
2468
+ * RDKit PDB writer flavor bit mask.
2469
+ */
2470
+ flavor: number;
2471
+ }
2472
+
2419
2473
  export class PotentialStereoCenter {
2420
2474
  private constructor();
2421
2475
  free(): void;
@@ -2689,10 +2743,10 @@ export class SanitizeOperations {
2689
2743
  or(other: SanitizeOperations): SanitizeOperations;
2690
2744
  static readonly ADJUST_HS: SanitizeOperations;
2691
2745
  static readonly ALL: SanitizeOperations;
2746
+ static readonly CLEANUP: SanitizeOperations;
2692
2747
  static readonly CLEANUP_ATROPISOMERS: SanitizeOperations;
2693
2748
  static readonly CLEANUP_CHIRALITY: SanitizeOperations;
2694
2749
  static readonly CLEANUP_ORGANOMETALLICS: SanitizeOperations;
2695
- static readonly CLEANUP: SanitizeOperations;
2696
2750
  static readonly FIND_RADICALS: SanitizeOperations;
2697
2751
  static readonly KEKULIZE: SanitizeOperations;
2698
2752
  static readonly NONE: SanitizeOperations;
@@ -3676,6 +3730,8 @@ export interface InitOutput {
3676
3730
  readonly __wbg_paritymatrixentry_free: (a: number, b: number) => void;
3677
3731
  readonly __wbg_patternfingerprinterror_free: (a: number, b: number) => void;
3678
3732
  readonly __wbg_patternfingerprintparams_free: (a: number, b: number) => void;
3733
+ readonly __wbg_pdbwriteerror_free: (a: number, b: number) => void;
3734
+ readonly __wbg_pdbwriteparams_free: (a: number, b: number) => void;
3679
3735
  readonly __wbg_potentialstereocenter_free: (a: number, b: number) => void;
3680
3736
  readonly __wbg_potentialstereoerror_free: (a: number, b: number) => void;
3681
3737
  readonly __wbg_potentialstereoinfo_free: (a: number, b: number) => void;
@@ -4671,6 +4727,8 @@ export interface InitOutput {
4671
4727
  readonly molecule_toFragmentSmilesWithParams: (a: number, b: number) => [number, number, number, number];
4672
4728
  readonly molecule_toMol: (a: number, b: any) => [number, number, number, number];
4673
4729
  readonly molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
4730
+ readonly molecule_toPdb: (a: number, b: any) => [number, number, number, number];
4731
+ readonly molecule_toPdbWithParams: (a: number, b: any) => [number, number, number, number];
4674
4732
  readonly molecule_toRandomSmiles: (a: number, b: any, c: any, d: any) => [number, number, number];
4675
4733
  readonly molecule_toRandomSmilesWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
4676
4734
  readonly molecule_toSdf: (a: number, b: any) => [number, number, number, number];
@@ -4990,6 +5048,22 @@ export interface InitOutput {
4990
5048
  readonly patternfingerprintparams_set_nBits: (a: number, b: any) => [number, number];
4991
5049
  readonly patternfingerprintparams_set_tautomeric: (a: number, b: any) => [number, number];
4992
5050
  readonly patternfingerprintparams_tautomeric: (a: number) => number;
5051
+ readonly pdbwriteerror_cause: (a: number) => any;
5052
+ readonly pdbwriteerror_coordinateId: (a: number) => any;
5053
+ readonly pdbwriteerror_dimension: (a: number) => any;
5054
+ readonly pdbwriteerror_domain: (a: number) => [number, number];
5055
+ readonly pdbwriteerror_feature: (a: number) => any;
5056
+ readonly pdbwriteerror_kind: (a: number) => [number, number];
5057
+ readonly pdbwriteerror_message: (a: number) => [number, number];
5058
+ readonly pdbwriteerror_threeD: (a: number) => any;
5059
+ readonly pdbwriteerror_twoD: (a: number) => any;
5060
+ readonly pdbwriteparams_allConformers: (a: number) => number;
5061
+ readonly pdbwriteparams_coordinateSelection: (a: number) => number;
5062
+ readonly pdbwriteparams_flavor: (a: number) => number;
5063
+ readonly pdbwriteparams_new: (a: any, b: any, c: any) => [number, number, number];
5064
+ readonly pdbwriteparams_set_allConformers: (a: number, b: any) => [number, number];
5065
+ readonly pdbwriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
5066
+ readonly pdbwriteparams_set_flavor: (a: number, b: any) => [number, number];
4993
5067
  readonly potentialstereocenter_index: (a: number) => number;
4994
5068
  readonly potentialstereocenter_kind: (a: number) => [number, number];
4995
5069
  readonly potentialstereoerror_cause: (a: number) => [number, number, number];
@@ -5644,88 +5718,90 @@ export interface InitOutput {
5644
5718
  readonly xyzwriteparams_precision: (a: number) => number;
5645
5719
  readonly xyzwriteparams_set_conformerId: (a: number, b: any) => [number, number];
5646
5720
  readonly xyzwriteparams_set_precision: (a: number, b: any) => [number, number];
5647
- readonly wasm_bindgen__convert__closures________invoke__h05a6414cb929203f: (a: number, b: number, c: number) => void;
5648
- readonly wasm_bindgen__convert__closures________invoke__h091b0b1c65447462: (a: number, b: number, c: number) => void;
5649
- readonly wasm_bindgen__convert__closures________invoke__h091b0b1c65447462_1204: (a: number, b: number, c: number) => void;
5650
- readonly wasm_bindgen__convert__closures________invoke__h091b0b1c65447462_1217: (a: number, b: number, c: number) => void;
5651
- readonly wasm_bindgen__convert__closures________invoke__h091b0b1c65447462_709: (a: number, b: number, c: number) => void;
5652
- readonly wasm_bindgen__convert__closures________invoke__h091b0b1c65447462_711: (a: number, b: number, c: number) => void;
5653
- readonly wasm_bindgen__convert__closures________invoke__h122cacf25bfaac3f: (a: number, b: number, c: number) => void;
5654
- readonly wasm_bindgen__convert__closures________invoke__h14bb3f7e796e3a56: (a: number, b: number, c: number) => void;
5655
- readonly wasm_bindgen__convert__closures________invoke__h14bb3f7e796e3a56_1856: (a: number, b: number, c: number) => void;
5656
- readonly wasm_bindgen__convert__closures________invoke__h14bb3f7e796e3a56_1858: (a: number, b: number, c: number) => void;
5657
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29: (a: number, b: number, c: number) => void;
5658
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_1661: (a: number, b: number, c: number) => void;
5659
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_1697: (a: number, b: number, c: number) => void;
5660
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_1698: (a: number, b: number, c: number) => void;
5661
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_1808: (a: number, b: number, c: number) => void;
5662
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_1811: (a: number, b: number, c: number) => void;
5663
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_1857: (a: number, b: number, c: number) => void;
5664
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_1859: (a: number, b: number, c: number) => void;
5665
- readonly wasm_bindgen__convert__closures________invoke__h16490b20e6e59a29_483: (a: number, b: number, c: number) => void;
5666
- readonly wasm_bindgen__convert__closures________invoke__h1672541224871ef6: (a: number, b: number, c: number) => void;
5667
- readonly wasm_bindgen__convert__closures________invoke__h1672541224871ef6_1242: (a: number, b: number, c: number) => void;
5668
- readonly wasm_bindgen__convert__closures________invoke__h171a4c0027a82473: (a: number, b: number, c: number) => void;
5669
- readonly wasm_bindgen__convert__closures________invoke__h228f4495e2fe68dc: (a: number, b: number, c: number) => void;
5670
- readonly wasm_bindgen__convert__closures________invoke__h228f4495e2fe68dc_1347: (a: number, b: number, c: number) => void;
5671
- readonly wasm_bindgen__convert__closures________invoke__h228f4495e2fe68dc_1349: (a: number, b: number, c: number) => void;
5672
- readonly wasm_bindgen__convert__closures________invoke__h228f4495e2fe68dc_1631: (a: number, b: number, c: number) => void;
5673
- readonly wasm_bindgen__convert__closures________invoke__h228f4495e2fe68dc_1830: (a: number, b: number, c: number) => void;
5674
- readonly wasm_bindgen__convert__closures________invoke__h228f4495e2fe68dc_710: (a: number, b: number, c: number) => void;
5675
- readonly wasm_bindgen__convert__closures________invoke__h228f4495e2fe68dc_797: (a: number, b: number, c: number) => void;
5676
- readonly wasm_bindgen__convert__closures________invoke__h23d02837d89fc71d: (a: number, b: number, c: number) => void;
5677
- readonly wasm_bindgen__convert__closures________invoke__h26089cda72e4aa15: (a: number, b: number, c: number) => void;
5678
- readonly wasm_bindgen__convert__closures________invoke__h26089cda72e4aa15_1194: (a: number, b: number, c: number) => void;
5679
- readonly wasm_bindgen__convert__closures________invoke__h29a162f79c1ab9b9: (a: number, b: number, c: number) => void;
5680
- readonly wasm_bindgen__convert__closures________invoke__h29a162f79c1ab9b9_1048: (a: number, b: number, c: number) => void;
5681
- readonly wasm_bindgen__convert__closures________invoke__h29a162f79c1ab9b9_1346: (a: number, b: number, c: number) => void;
5682
- readonly wasm_bindgen__convert__closures________invoke__h29a162f79c1ab9b9_1380: (a: number, b: number, c: number) => void;
5683
- readonly wasm_bindgen__convert__closures________invoke__h29a162f79c1ab9b9_1800: (a: number, b: number, c: number) => void;
5684
- readonly wasm_bindgen__convert__closures________invoke__h29a162f79c1ab9b9_707: (a: number, b: number, c: number) => void;
5685
- readonly wasm_bindgen__convert__closures________invoke__h29a162f79c1ab9b9_798: (a: number, b: number, c: number) => void;
5686
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237: (a: number, b: number, c: number) => void;
5687
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_1243: (a: number, b: number, c: number) => void;
5688
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_1449: (a: number, b: number, c: number) => void;
5689
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_1505: (a: number, b: number, c: number) => void;
5690
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_1650: (a: number, b: number, c: number) => void;
5691
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_1651: (a: number, b: number, c: number) => void;
5692
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_1809: (a: number, b: number, c: number) => void;
5693
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_1810: (a: number, b: number, c: number) => void;
5694
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_601: (a: number, b: number, c: number) => void;
5695
- readonly wasm_bindgen__convert__closures________invoke__h29abf0f441bae237_960: (a: number, b: number, c: number) => void;
5696
- readonly wasm_bindgen__convert__closures________invoke__h33698ef5728d8dca: (a: number, b: number, c: number) => void;
5697
- readonly wasm_bindgen__convert__closures________invoke__h33fd33a98fd6e15a: (a: number, b: number, c: number) => void;
5698
- readonly wasm_bindgen__convert__closures________invoke__h34be91e7b375fffe: (a: number, b: number, c: number) => void;
5699
- readonly wasm_bindgen__convert__closures________invoke__h3c3d11d7da6a1608: (a: number, b: number, c: number) => void;
5700
- readonly wasm_bindgen__convert__closures________invoke__h3c3d11d7da6a1608_1594: (a: number, b: number, c: number) => void;
5701
- readonly wasm_bindgen__convert__closures________invoke__h3c3d11d7da6a1608_1595: (a: number, b: number, c: number) => void;
5702
- readonly wasm_bindgen__convert__closures________invoke__h4be639b6f5c82364: (a: number, b: number, c: number) => void;
5703
- readonly wasm_bindgen__convert__closures________invoke__h4feecc3c85b5e210: (a: number, b: number, c: number) => void;
5704
- readonly wasm_bindgen__convert__closures________invoke__h53f3169005cdab48: (a: number, b: number, c: number) => void;
5705
- readonly wasm_bindgen__convert__closures________invoke__h6106840af2596330: (a: number, b: number, c: number) => void;
5706
- readonly wasm_bindgen__convert__closures________invoke__h672d8aefccc870ea: (a: number, b: number, c: number) => void;
5707
- readonly wasm_bindgen__convert__closures________invoke__h68d2667da8b22ec8: (a: number, b: number, c: number) => void;
5708
- readonly wasm_bindgen__convert__closures________invoke__h6b067a8de8a0c8f2: (a: number, b: number, c: number) => void;
5709
- readonly wasm_bindgen__convert__closures________invoke__h70506258eabd3719: (a: number, b: number, c: number) => void;
5710
- readonly wasm_bindgen__convert__closures________invoke__h77815e27952196ff: (a: number, b: number, c: number) => void;
5711
- readonly wasm_bindgen__convert__closures________invoke__h7b82de256392fe38: (a: number, b: number, c: number) => void;
5712
- readonly wasm_bindgen__convert__closures________invoke__h7f1af800b1585e44: (a: number, b: number, c: number) => void;
5713
- readonly wasm_bindgen__convert__closures________invoke__h8395d2efbcc84711: (a: number, b: number, c: number) => void;
5714
- readonly wasm_bindgen__convert__closures________invoke__h88cc210fe6fa68b2: (a: number, b: number, c: number) => void;
5715
- readonly wasm_bindgen__convert__closures________invoke__h8a3c8e1b3459f8f7: (a: number, b: number, c: number) => void;
5716
- readonly wasm_bindgen__convert__closures________invoke__h8b6fc230ca0c0aec: (a: number, b: number, c: number) => void;
5717
- readonly wasm_bindgen__convert__closures________invoke__ha1d93e970780a734: (a: number, b: number, c: number) => void;
5718
- readonly wasm_bindgen__convert__closures________invoke__ha3dacb0e7acb202e: (a: number, b: number, c: number) => void;
5719
- readonly wasm_bindgen__convert__closures________invoke__hb09608f0584c937b: (a: number, b: number, c: number) => void;
5720
- readonly wasm_bindgen__convert__closures________invoke__hb575b085a57ecc07: (a: number, b: number, c: number) => void;
5721
- readonly wasm_bindgen__convert__closures________invoke__hb9319cc1328874f7: (a: number, b: number, c: number) => void;
5722
- readonly wasm_bindgen__convert__closures________invoke__hc503d47cd0665e79: (a: number, b: number, c: number) => void;
5723
- readonly wasm_bindgen__convert__closures________invoke__hcf505a49fa31a8aa: (a: number, b: number, c: number) => void;
5724
- readonly wasm_bindgen__convert__closures________invoke__hd54fc2e5a130dd7b: (a: number, b: number, c: number) => void;
5725
- readonly wasm_bindgen__convert__closures________invoke__hd6c3037a41cb5426: (a: number, b: number, c: number) => void;
5726
- readonly wasm_bindgen__convert__closures________invoke__hdb42c8ee8876459b: (a: number, b: number, c: number) => void;
5727
- readonly wasm_bindgen__convert__closures________invoke__hdd21cc8cb94a5423: (a: number, b: number, c: number) => void;
5728
- readonly wasm_bindgen__convert__closures________invoke__hf2455ed352bcb97f: (a: number, b: number, c: number) => void;
5721
+ readonly wasm_bindgen__convert__closures________invoke__h052ca0e6dd382e46: (a: number, b: number, c: number) => void;
5722
+ readonly wasm_bindgen__convert__closures________invoke__h052ca0e6dd382e46_1204: (a: number, b: number, c: number) => void;
5723
+ readonly wasm_bindgen__convert__closures________invoke__h052ca0e6dd382e46_1217: (a: number, b: number, c: number) => void;
5724
+ readonly wasm_bindgen__convert__closures________invoke__h052ca0e6dd382e46_709: (a: number, b: number, c: number) => void;
5725
+ readonly wasm_bindgen__convert__closures________invoke__h052ca0e6dd382e46_710: (a: number, b: number, c: number) => void;
5726
+ readonly wasm_bindgen__convert__closures________invoke__h0fcfe9e3d2e51fc7: (a: number, b: number, c: number) => void;
5727
+ readonly wasm_bindgen__convert__closures________invoke__h0fcfe9e3d2e51fc7_1877: (a: number, b: number, c: number) => void;
5728
+ readonly wasm_bindgen__convert__closures________invoke__h0fcfe9e3d2e51fc7_1879: (a: number, b: number, c: number) => void;
5729
+ readonly wasm_bindgen__convert__closures________invoke__h1127b565368e7f7e: (a: number, b: number, c: number) => void;
5730
+ readonly wasm_bindgen__convert__closures________invoke__h1127b565368e7f7e_1047: (a: number, b: number, c: number) => void;
5731
+ readonly wasm_bindgen__convert__closures________invoke__h1127b565368e7f7e_1349: (a: number, b: number, c: number) => void;
5732
+ readonly wasm_bindgen__convert__closures________invoke__h1127b565368e7f7e_1378: (a: number, b: number, c: number) => void;
5733
+ readonly wasm_bindgen__convert__closures________invoke__h1127b565368e7f7e_1820: (a: number, b: number, c: number) => void;
5734
+ readonly wasm_bindgen__convert__closures________invoke__h1127b565368e7f7e_711: (a: number, b: number, c: number) => void;
5735
+ readonly wasm_bindgen__convert__closures________invoke__h1127b565368e7f7e_798: (a: number, b: number, c: number) => void;
5736
+ readonly wasm_bindgen__convert__closures________invoke__h15d310263b6473f3: (a: number, b: number, c: number) => void;
5737
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907: (a: number, b: number, c: number) => void;
5738
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_1244: (a: number, b: number, c: number) => void;
5739
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_1449: (a: number, b: number, c: number) => void;
5740
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_1504: (a: number, b: number, c: number) => void;
5741
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_1650: (a: number, b: number, c: number) => void;
5742
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_1651: (a: number, b: number, c: number) => void;
5743
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_1829: (a: number, b: number, c: number) => void;
5744
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_1830: (a: number, b: number, c: number) => void;
5745
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_601: (a: number, b: number, c: number) => void;
5746
+ readonly wasm_bindgen__convert__closures________invoke__h1c28279e20617907_961: (a: number, b: number, c: number) => void;
5747
+ readonly wasm_bindgen__convert__closures________invoke__h1f04e6ab080b351f: (a: number, b: number, c: number) => void;
5748
+ readonly wasm_bindgen__convert__closures________invoke__h1f04e6ab080b351f_1345: (a: number, b: number, c: number) => void;
5749
+ readonly wasm_bindgen__convert__closures________invoke__h1f04e6ab080b351f_1346: (a: number, b: number, c: number) => void;
5750
+ readonly wasm_bindgen__convert__closures________invoke__h1f04e6ab080b351f_1631: (a: number, b: number, c: number) => void;
5751
+ readonly wasm_bindgen__convert__closures________invoke__h1f04e6ab080b351f_1850: (a: number, b: number, c: number) => void;
5752
+ readonly wasm_bindgen__convert__closures________invoke__h1f04e6ab080b351f_708: (a: number, b: number, c: number) => void;
5753
+ readonly wasm_bindgen__convert__closures________invoke__h1f04e6ab080b351f_797: (a: number, b: number, c: number) => void;
5754
+ readonly wasm_bindgen__convert__closures________invoke__h2510a8095c4ba4a2: (a: number, b: number, c: number) => void;
5755
+ readonly wasm_bindgen__convert__closures________invoke__h3dbc4e1804cce243: (a: number, b: number, c: number) => void;
5756
+ readonly wasm_bindgen__convert__closures________invoke__h46bbab98104df592: (a: number, b: number, c: number) => void;
5757
+ readonly wasm_bindgen__convert__closures________invoke__h47f5eebc159a2f0e: (a: number, b: number, c: number) => void;
5758
+ readonly wasm_bindgen__convert__closures________invoke__h47f5eebc159a2f0e_1243: (a: number, b: number, c: number) => void;
5759
+ readonly wasm_bindgen__convert__closures________invoke__h49cfd06f5f28d70f: (a: number, b: number, c: number) => void;
5760
+ readonly wasm_bindgen__convert__closures________invoke__h49cfd06f5f28d70f_1695: (a: number, b: number, c: number) => void;
5761
+ readonly wasm_bindgen__convert__closures________invoke__h49cfd06f5f28d70f_1696: (a: number, b: number, c: number) => void;
5762
+ readonly wasm_bindgen__convert__closures________invoke__h50993fe9c110f783: (a: number, b: number, c: number) => void;
5763
+ readonly wasm_bindgen__convert__closures________invoke__h53433083cce4f517: (a: number, b: number, c: number) => void;
5764
+ readonly wasm_bindgen__convert__closures________invoke__h5d5dd2e8cbaaabe5: (a: number, b: number, c: number) => void;
5765
+ readonly wasm_bindgen__convert__closures________invoke__h5e5b17aa19f33970: (a: number, b: number, c: number) => void;
5766
+ readonly wasm_bindgen__convert__closures________invoke__h67e7adaba75c5928: (a: number, b: number, c: number) => void;
5767
+ readonly wasm_bindgen__convert__closures________invoke__h6bcecebdf09b6078: (a: number, b: number, c: number) => void;
5768
+ readonly wasm_bindgen__convert__closures________invoke__h6fcd1c019a0f641c: (a: number, b: number, c: number) => void;
5769
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65: (a: number, b: number, c: number) => void;
5770
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_1661: (a: number, b: number, c: number) => void;
5771
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_1715: (a: number, b: number, c: number) => void;
5772
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_1719: (a: number, b: number, c: number) => void;
5773
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_1828: (a: number, b: number, c: number) => void;
5774
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_1831: (a: number, b: number, c: number) => void;
5775
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_1876: (a: number, b: number, c: number) => void;
5776
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_1878: (a: number, b: number, c: number) => void;
5777
+ readonly wasm_bindgen__convert__closures________invoke__h7ba5db37cc8f8d65_484: (a: number, b: number, c: number) => void;
5778
+ readonly wasm_bindgen__convert__closures________invoke__h80e0f237d8bd6500: (a: number, b: number, c: number) => void;
5779
+ readonly wasm_bindgen__convert__closures________invoke__h89af92ed2dba61dc: (a: number, b: number, c: number) => void;
5780
+ readonly wasm_bindgen__convert__closures________invoke__h8c26986685fcd722: (a: number, b: number, c: number) => void;
5781
+ readonly wasm_bindgen__convert__closures________invoke__h8e640bd68f995592: (a: number, b: number, c: number) => void;
5782
+ readonly wasm_bindgen__convert__closures________invoke__h91ea3a9376cf950f: (a: number, b: number, c: number) => void;
5783
+ readonly wasm_bindgen__convert__closures________invoke__h9d3656ab8c3ee617: (a: number, b: number, c: number) => void;
5784
+ readonly wasm_bindgen__convert__closures________invoke__h9d3656ab8c3ee617_1194: (a: number, b: number, c: number) => void;
5785
+ readonly wasm_bindgen__convert__closures________invoke__ha2c5dc332dccd540: (a: number, b: number, c: number) => void;
5786
+ readonly wasm_bindgen__convert__closures________invoke__ha2c5dc332dccd540_1593: (a: number, b: number, c: number) => void;
5787
+ readonly wasm_bindgen__convert__closures________invoke__ha2c5dc332dccd540_1594: (a: number, b: number, c: number) => void;
5788
+ readonly wasm_bindgen__convert__closures________invoke__hab486e6f12ffa47f: (a: number, b: number, c: number) => void;
5789
+ readonly wasm_bindgen__convert__closures________invoke__hab4a0caec8a93b8d: (a: number, b: number, c: number) => void;
5790
+ readonly wasm_bindgen__convert__closures________invoke__hb29c08c77c88cbc5: (a: number, b: number, c: number) => void;
5791
+ readonly wasm_bindgen__convert__closures________invoke__hba5734a788973e4f: (a: number, b: number, c: number) => void;
5792
+ readonly wasm_bindgen__convert__closures________invoke__hbb38128c82d9332e: (a: number, b: number, c: number) => void;
5793
+ readonly wasm_bindgen__convert__closures________invoke__hbf5ccaaa2063abb9: (a: number, b: number, c: number) => void;
5794
+ readonly wasm_bindgen__convert__closures________invoke__hbf6060be3f8162a5: (a: number, b: number, c: number) => void;
5795
+ readonly wasm_bindgen__convert__closures________invoke__hc017f5200d9d6086: (a: number, b: number, c: number) => void;
5796
+ readonly wasm_bindgen__convert__closures________invoke__hc5856dcce963ff36: (a: number, b: number, c: number) => void;
5797
+ readonly wasm_bindgen__convert__closures________invoke__hcb187729dd1e5a74: (a: number, b: number, c: number) => void;
5798
+ readonly wasm_bindgen__convert__closures________invoke__hceed91267107e2dd: (a: number, b: number, c: number) => void;
5799
+ readonly wasm_bindgen__convert__closures________invoke__hd9870e8b7e4e7902: (a: number, b: number, c: number) => void;
5800
+ readonly wasm_bindgen__convert__closures________invoke__hdbca20011640bc7f: (a: number, b: number, c: number) => void;
5801
+ readonly wasm_bindgen__convert__closures________invoke__he88deaf56724d030: (a: number, b: number, c: number) => void;
5802
+ readonly wasm_bindgen__convert__closures________invoke__he98aea2e83d335c2: (a: number, b: number, c: number) => void;
5803
+ readonly wasm_bindgen__convert__closures________invoke__hf6fb9dbfa5627d2c: (a: number, b: number, c: number) => void;
5804
+ readonly wasm_bindgen__convert__closures________invoke__hfcb54e292a33294d: (a: number, b: number, c: number) => void;
5729
5805
  readonly __wbindgen_malloc: (a: number, b: number) => number;
5730
5806
  readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
5731
5807
  readonly __wbindgen_exn_store: (a: number) => void;