@cosmol-studio/cosmolkit-core-analysis 0.6.0-rc.2 → 0.6.0-rc.3

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.
@@ -4572,6 +4572,7 @@ export class LigandRef {
4572
4572
  static Atom(atom: IndexInput): LigandRef;
4573
4573
  constructor(atom?: IndexInput | null);
4574
4574
  static readonly ImplicitHydrogen: LigandRef;
4575
+ static readonly LonePair: LigandRef;
4575
4576
  readonly atomId: number | undefined;
4576
4577
  }
4577
4578
 
@@ -5582,7 +5583,7 @@ export class Molecule {
5582
5583
  substructMatches(query: QueryGraph, params?: SubstructMatchParams | SubstructMatchParamsOptions | null): ReadonlyArray<MatchResult>;
5583
5584
  symmetrizedSssrWithParams(params: RingSearchParams | RingSearchParamsOptions): RingSearchResult;
5584
5585
  symmetrizedSssr(params?: RingSearchParams | RingSearchParamsOptions | null): RingSearchResult;
5585
- tetrahedralStereo(): ReadonlyArray<TetrahedralStereo>;
5586
+ tetrahedralStereo(include_unassigned?: BoolInput | null): ReadonlyArray<TetrahedralStereo>;
5586
5587
  toBuilder(): MoleculeBuilder;
5587
5588
  toCxSmartsWithParams(params: SmartsWriteParams | SmartsWriteParamsOptions): string;
5588
5589
  toCxSmarts(params?: SmartsWriteParams | SmartsWriteParamsOptions | null): string;
@@ -9213,9 +9214,9 @@ export enum TemplateAttachmentOrderErrorKind {
9213
9214
  export class TetrahedralStereo {
9214
9215
  free(): void;
9215
9216
  [Symbol.dispose](): void;
9216
- constructor(center: IndexInput, ligands: readonly [LigandRef, LigandRef, LigandRef, LigandRef]);
9217
+ constructor(center: IndexInput, ligands?: readonly [LigandRef, LigandRef, LigandRef, LigandRef] | null);
9217
9218
  readonly center: number;
9218
- readonly ligands: readonly [LigandRef, LigandRef, LigandRef, LigandRef];
9219
+ readonly ligands: readonly [LigandRef, LigandRef, LigandRef, LigandRef] | undefined;
9219
9220
  }
9220
9221
 
9221
9222
  export class ThreadCountError {
@@ -11749,6 +11750,7 @@ export interface InitOutput {
11749
11750
  readonly legacytopologicaltorsionparams_torsionAtomCount: (a: number, b: number) => void;
11750
11751
  readonly ligandref_Atom: (a: number, b: number) => void;
11751
11752
  readonly ligandref_ImplicitHydrogen: () => number;
11753
+ readonly ligandref_LonePair: () => number;
11752
11754
  readonly ligandref_atomId: (a: number) => number;
11753
11755
  readonly ligandref_new: (a: number, b: number) => void;
11754
11756
  readonly maccsfingerprinterror_cause: (a: number) => number;
@@ -12216,7 +12218,7 @@ export interface InitOutput {
12216
12218
  readonly molecule_substructMatchesWithParams: (a: number, b: number, c: number, d: number) => void;
12217
12219
  readonly molecule_symmetrizedSssr: (a: number, b: number, c: number) => void;
12218
12220
  readonly molecule_symmetrizedSssrWithParams: (a: number, b: number, c: number) => void;
12219
- readonly molecule_tetrahedralStereo: (a: number, b: number) => void;
12221
+ readonly molecule_tetrahedralStereo: (a: number, b: number, c: number) => void;
12220
12222
  readonly molecule_toBuilder: (a: number) => number;
12221
12223
  readonly molecule_toCxSmarts: (a: number, b: number, c: number) => void;
12222
12224
  readonly molecule_toCxSmartsWithParams: (a: number, b: number, c: number) => void;
@@ -14080,98 +14082,98 @@ export interface InitOutput {
14080
14082
  readonly xyzwriteparams_precision: (a: number, b: number) => void;
14081
14083
  readonly xyzwriteparams_set_conformerId: (a: number, b: number, c: number) => void;
14082
14084
  readonly xyzwriteparams_set_precision: (a: number, b: number, c: number) => void;
14083
- readonly __wasm_bindgen_func_elem_711: (a: number, b: number, c: number) => void;
14084
- readonly __wasm_bindgen_func_elem_711_3468: (a: number, b: number, c: number) => void;
14085
- readonly __wasm_bindgen_func_elem_711_3471: (a: number, b: number, c: number) => void;
14086
- readonly __wasm_bindgen_func_elem_711_3472: (a: number, b: number, c: number) => void;
14087
- readonly __wasm_bindgen_func_elem_711_3473: (a: number, b: number, c: number) => void;
14088
- readonly __wasm_bindgen_func_elem_711_3474: (a: number, b: number, c: number) => void;
14089
- readonly __wasm_bindgen_func_elem_711_3475: (a: number, b: number, c: number) => void;
14090
- readonly __wasm_bindgen_func_elem_711_3476: (a: number, b: number, c: number) => void;
14091
- readonly __wasm_bindgen_func_elem_711_3481: (a: number, b: number, c: number) => void;
14092
- readonly __wasm_bindgen_func_elem_711_3482: (a: number, b: number, c: number) => void;
14093
- readonly __wasm_bindgen_func_elem_711_3483: (a: number, b: number, c: number) => void;
14094
- readonly __wasm_bindgen_func_elem_711_3484: (a: number, b: number, c: number) => void;
14095
- readonly __wasm_bindgen_func_elem_711_3485: (a: number, b: number, c: number) => void;
14096
- readonly __wasm_bindgen_func_elem_711_3486: (a: number, b: number, c: number) => void;
14097
- readonly __wasm_bindgen_func_elem_711_3487: (a: number, b: number, c: number) => void;
14098
- readonly __wasm_bindgen_func_elem_711_3489: (a: number, b: number, c: number) => void;
14099
- readonly __wasm_bindgen_func_elem_711_3492: (a: number, b: number, c: number) => void;
14100
- readonly __wasm_bindgen_func_elem_711_3493: (a: number, b: number, c: number) => void;
14101
- readonly __wasm_bindgen_func_elem_711_3498: (a: number, b: number, c: number) => void;
14102
- readonly __wasm_bindgen_func_elem_711_3499: (a: number, b: number, c: number) => void;
14103
- readonly __wasm_bindgen_func_elem_711_3500: (a: number, b: number, c: number) => void;
14104
- readonly __wasm_bindgen_func_elem_711_3501: (a: number, b: number, c: number) => void;
14105
- readonly __wasm_bindgen_func_elem_711_3504: (a: number, b: number, c: number) => void;
14106
- readonly __wasm_bindgen_func_elem_711_3505: (a: number, b: number, c: number) => void;
14107
- readonly __wasm_bindgen_func_elem_711_3506: (a: number, b: number, c: number) => void;
14108
- readonly __wasm_bindgen_func_elem_711_3507: (a: number, b: number, c: number) => void;
14109
- readonly __wasm_bindgen_func_elem_711_3508: (a: number, b: number, c: number) => void;
14110
- readonly __wasm_bindgen_func_elem_711_3509: (a: number, b: number, c: number) => void;
14111
- readonly __wasm_bindgen_func_elem_711_3510: (a: number, b: number, c: number) => void;
14112
- readonly __wasm_bindgen_func_elem_711_3514: (a: number, b: number, c: number) => void;
14113
- readonly __wasm_bindgen_func_elem_711_3516: (a: number, b: number, c: number) => void;
14114
- readonly __wasm_bindgen_func_elem_711_3517: (a: number, b: number, c: number) => void;
14115
- readonly __wasm_bindgen_func_elem_711_3519: (a: number, b: number, c: number) => void;
14116
- readonly __wasm_bindgen_func_elem_711_3530: (a: number, b: number, c: number) => void;
14117
- readonly __wasm_bindgen_func_elem_711_3531: (a: number, b: number, c: number) => void;
14118
- readonly __wasm_bindgen_func_elem_711_3532: (a: number, b: number, c: number) => void;
14119
- readonly __wasm_bindgen_func_elem_711_3533: (a: number, b: number, c: number) => void;
14120
- readonly __wasm_bindgen_func_elem_711_3534: (a: number, b: number, c: number) => void;
14121
- readonly __wasm_bindgen_func_elem_711_3535: (a: number, b: number, c: number) => void;
14122
- readonly __wasm_bindgen_func_elem_711_3537: (a: number, b: number, c: number) => void;
14123
- readonly __wasm_bindgen_func_elem_711_3538: (a: number, b: number, c: number) => void;
14124
- readonly __wasm_bindgen_func_elem_711_3540: (a: number, b: number, c: number) => void;
14125
- readonly __wasm_bindgen_func_elem_711_3541: (a: number, b: number, c: number) => void;
14126
- readonly __wasm_bindgen_func_elem_711_3543: (a: number, b: number, c: number) => void;
14127
- readonly __wasm_bindgen_func_elem_711_3544: (a: number, b: number, c: number) => void;
14128
- readonly __wasm_bindgen_func_elem_711_3546: (a: number, b: number, c: number) => void;
14129
- readonly __wasm_bindgen_func_elem_711_3547: (a: number, b: number, c: number) => void;
14130
- readonly __wasm_bindgen_func_elem_711_3548: (a: number, b: number, c: number) => void;
14131
- readonly __wasm_bindgen_func_elem_711_3549: (a: number, b: number, c: number) => void;
14132
- readonly __wasm_bindgen_func_elem_711_3550: (a: number, b: number, c: number) => void;
14133
- readonly __wasm_bindgen_func_elem_711_40: (a: number, b: number, c: number) => void;
14134
- readonly __wasm_bindgen_func_elem_711_42: (a: number, b: number, c: number) => void;
14135
- readonly __wasm_bindgen_func_elem_711_43: (a: number, b: number, c: number) => void;
14136
- readonly __wasm_bindgen_func_elem_711_44: (a: number, b: number, c: number) => void;
14137
- readonly __wasm_bindgen_func_elem_716: (a: number, b: number, c: number) => void;
14138
- readonly __wasm_bindgen_func_elem_718: (a: number, b: number, c: number) => void;
14139
- readonly __wasm_bindgen_func_elem_720: (a: number, b: number, c: number) => void;
14140
- readonly __wasm_bindgen_func_elem_722: (a: number, b: number, c: number) => void;
14141
- readonly __wasm_bindgen_func_elem_722_2578: (a: number, b: number, c: number) => void;
14142
- readonly __wasm_bindgen_func_elem_728: (a: number, b: number, c: number) => void;
14143
- readonly __wasm_bindgen_func_elem_732: (a: number, b: number, c: number) => void;
14144
- readonly __wasm_bindgen_func_elem_734: (a: number, b: number, c: number) => void;
14145
- readonly __wasm_bindgen_func_elem_734_3503: (a: number, b: number, c: number) => void;
14146
- readonly __wasm_bindgen_func_elem_734_3515: (a: number, b: number, c: number) => void;
14147
- readonly __wasm_bindgen_func_elem_734_3539: (a: number, b: number, c: number) => void;
14148
- readonly __wasm_bindgen_func_elem_734_3542: (a: number, b: number, c: number) => void;
14149
- readonly __wasm_bindgen_func_elem_734_3545: (a: number, b: number, c: number) => void;
14150
- readonly __wasm_bindgen_func_elem_734_3551: (a: number, b: number, c: number) => void;
14085
+ readonly __wasm_bindgen_func_elem_708: (a: number, b: number, c: number) => void;
14086
+ readonly __wasm_bindgen_func_elem_708_3469: (a: number, b: number, c: number) => void;
14087
+ readonly __wasm_bindgen_func_elem_708_3472: (a: number, b: number, c: number) => void;
14088
+ readonly __wasm_bindgen_func_elem_708_3473: (a: number, b: number, c: number) => void;
14089
+ readonly __wasm_bindgen_func_elem_708_3474: (a: number, b: number, c: number) => void;
14090
+ readonly __wasm_bindgen_func_elem_708_3475: (a: number, b: number, c: number) => void;
14091
+ readonly __wasm_bindgen_func_elem_708_3476: (a: number, b: number, c: number) => void;
14092
+ readonly __wasm_bindgen_func_elem_708_3477: (a: number, b: number, c: number) => void;
14093
+ readonly __wasm_bindgen_func_elem_708_3482: (a: number, b: number, c: number) => void;
14094
+ readonly __wasm_bindgen_func_elem_708_3483: (a: number, b: number, c: number) => void;
14095
+ readonly __wasm_bindgen_func_elem_708_3484: (a: number, b: number, c: number) => void;
14096
+ readonly __wasm_bindgen_func_elem_708_3485: (a: number, b: number, c: number) => void;
14097
+ readonly __wasm_bindgen_func_elem_708_3486: (a: number, b: number, c: number) => void;
14098
+ readonly __wasm_bindgen_func_elem_708_3487: (a: number, b: number, c: number) => void;
14099
+ readonly __wasm_bindgen_func_elem_708_3488: (a: number, b: number, c: number) => void;
14100
+ readonly __wasm_bindgen_func_elem_708_3490: (a: number, b: number, c: number) => void;
14101
+ readonly __wasm_bindgen_func_elem_708_3493: (a: number, b: number, c: number) => void;
14102
+ readonly __wasm_bindgen_func_elem_708_3494: (a: number, b: number, c: number) => void;
14103
+ readonly __wasm_bindgen_func_elem_708_3499: (a: number, b: number, c: number) => void;
14104
+ readonly __wasm_bindgen_func_elem_708_3500: (a: number, b: number, c: number) => void;
14105
+ readonly __wasm_bindgen_func_elem_708_3501: (a: number, b: number, c: number) => void;
14106
+ readonly __wasm_bindgen_func_elem_708_3502: (a: number, b: number, c: number) => void;
14107
+ readonly __wasm_bindgen_func_elem_708_3505: (a: number, b: number, c: number) => void;
14108
+ readonly __wasm_bindgen_func_elem_708_3506: (a: number, b: number, c: number) => void;
14109
+ readonly __wasm_bindgen_func_elem_708_3507: (a: number, b: number, c: number) => void;
14110
+ readonly __wasm_bindgen_func_elem_708_3508: (a: number, b: number, c: number) => void;
14111
+ readonly __wasm_bindgen_func_elem_708_3509: (a: number, b: number, c: number) => void;
14112
+ readonly __wasm_bindgen_func_elem_708_3510: (a: number, b: number, c: number) => void;
14113
+ readonly __wasm_bindgen_func_elem_708_3511: (a: number, b: number, c: number) => void;
14114
+ readonly __wasm_bindgen_func_elem_708_3515: (a: number, b: number, c: number) => void;
14115
+ readonly __wasm_bindgen_func_elem_708_3517: (a: number, b: number, c: number) => void;
14116
+ readonly __wasm_bindgen_func_elem_708_3518: (a: number, b: number, c: number) => void;
14117
+ readonly __wasm_bindgen_func_elem_708_3520: (a: number, b: number, c: number) => void;
14118
+ readonly __wasm_bindgen_func_elem_708_3531: (a: number, b: number, c: number) => void;
14119
+ readonly __wasm_bindgen_func_elem_708_3532: (a: number, b: number, c: number) => void;
14120
+ readonly __wasm_bindgen_func_elem_708_3533: (a: number, b: number, c: number) => void;
14121
+ readonly __wasm_bindgen_func_elem_708_3534: (a: number, b: number, c: number) => void;
14122
+ readonly __wasm_bindgen_func_elem_708_3535: (a: number, b: number, c: number) => void;
14123
+ readonly __wasm_bindgen_func_elem_708_3536: (a: number, b: number, c: number) => void;
14124
+ readonly __wasm_bindgen_func_elem_708_3538: (a: number, b: number, c: number) => void;
14125
+ readonly __wasm_bindgen_func_elem_708_3539: (a: number, b: number, c: number) => void;
14126
+ readonly __wasm_bindgen_func_elem_708_3541: (a: number, b: number, c: number) => void;
14127
+ readonly __wasm_bindgen_func_elem_708_3542: (a: number, b: number, c: number) => void;
14128
+ readonly __wasm_bindgen_func_elem_708_3544: (a: number, b: number, c: number) => void;
14129
+ readonly __wasm_bindgen_func_elem_708_3545: (a: number, b: number, c: number) => void;
14130
+ readonly __wasm_bindgen_func_elem_708_3547: (a: number, b: number, c: number) => void;
14131
+ readonly __wasm_bindgen_func_elem_708_3548: (a: number, b: number, c: number) => void;
14132
+ readonly __wasm_bindgen_func_elem_708_3549: (a: number, b: number, c: number) => void;
14133
+ readonly __wasm_bindgen_func_elem_708_3550: (a: number, b: number, c: number) => void;
14134
+ readonly __wasm_bindgen_func_elem_708_3551: (a: number, b: number, c: number) => void;
14135
+ readonly __wasm_bindgen_func_elem_708_40: (a: number, b: number, c: number) => void;
14136
+ readonly __wasm_bindgen_func_elem_708_42: (a: number, b: number, c: number) => void;
14137
+ readonly __wasm_bindgen_func_elem_708_43: (a: number, b: number, c: number) => void;
14138
+ readonly __wasm_bindgen_func_elem_708_44: (a: number, b: number, c: number) => void;
14139
+ readonly __wasm_bindgen_func_elem_713: (a: number, b: number, c: number) => void;
14140
+ readonly __wasm_bindgen_func_elem_715: (a: number, b: number, c: number) => void;
14141
+ readonly __wasm_bindgen_func_elem_717: (a: number, b: number, c: number) => void;
14142
+ readonly __wasm_bindgen_func_elem_719: (a: number, b: number, c: number) => void;
14143
+ readonly __wasm_bindgen_func_elem_719_2579: (a: number, b: number, c: number) => void;
14144
+ readonly __wasm_bindgen_func_elem_725: (a: number, b: number, c: number) => void;
14145
+ readonly __wasm_bindgen_func_elem_729: (a: number, b: number, c: number) => void;
14146
+ readonly __wasm_bindgen_func_elem_731: (a: number, b: number, c: number) => void;
14147
+ readonly __wasm_bindgen_func_elem_731_3504: (a: number, b: number, c: number) => void;
14148
+ readonly __wasm_bindgen_func_elem_731_3516: (a: number, b: number, c: number) => void;
14149
+ readonly __wasm_bindgen_func_elem_731_3540: (a: number, b: number, c: number) => void;
14150
+ readonly __wasm_bindgen_func_elem_731_3543: (a: number, b: number, c: number) => void;
14151
+ readonly __wasm_bindgen_func_elem_731_3546: (a: number, b: number, c: number) => void;
14152
+ readonly __wasm_bindgen_func_elem_731_3552: (a: number, b: number, c: number) => void;
14153
+ readonly __wasm_bindgen_func_elem_733: (a: number, b: number, c: number) => void;
14151
14154
  readonly __wasm_bindgen_func_elem_736: (a: number, b: number, c: number) => void;
14152
- readonly __wasm_bindgen_func_elem_739: (a: number, b: number, c: number) => void;
14153
- readonly __wasm_bindgen_func_elem_739_3502: (a: number, b: number, c: number) => void;
14154
- readonly __wasm_bindgen_func_elem_739_3523: (a: number, b: number, c: number) => void;
14155
- readonly __wasm_bindgen_func_elem_743: (a: number, b: number, c: number) => void;
14156
- readonly __wasm_bindgen_func_elem_747: (a: number, b: number, c: number) => void;
14157
- readonly __wasm_bindgen_func_elem_749: (a: number, b: number, c: number) => void;
14158
- readonly __wasm_bindgen_func_elem_751: (a: number, b: number, c: number) => void;
14159
- readonly __wasm_bindgen_func_elem_753: (a: number, b: number, c: number) => void;
14160
- readonly __wasm_bindgen_func_elem_755: (a: number, b: number, c: number) => void;
14161
- readonly __wasm_bindgen_func_elem_757: (a: number, b: number, c: number) => void;
14162
- readonly __wasm_bindgen_func_elem_759: (a: number, b: number, c: number) => void;
14163
- readonly __wasm_bindgen_func_elem_765: (a: number, b: number, c: number) => void;
14164
- readonly __wasm_bindgen_func_elem_767: (a: number, b: number, c: number) => void;
14165
- readonly __wasm_bindgen_func_elem_769: (a: number, b: number, c: number) => void;
14166
- readonly __wasm_bindgen_func_elem_771: (a: number, b: number, c: number) => void;
14167
- readonly __wasm_bindgen_func_elem_773: (a: number, b: number, c: number) => void;
14168
- readonly __wasm_bindgen_func_elem_777: (a: number, b: number, c: number) => void;
14169
- readonly __wasm_bindgen_func_elem_779: (a: number, b: number, c: number) => void;
14170
- readonly __wasm_bindgen_func_elem_783: (a: number, b: number, c: number) => void;
14171
- readonly __wasm_bindgen_func_elem_785: (a: number, b: number, c: number) => void;
14172
- readonly __wasm_bindgen_func_elem_787: (a: number, b: number, c: number) => void;
14173
- readonly __wasm_bindgen_func_elem_789: (a: number, b: number, c: number) => void;
14174
- readonly __wasm_bindgen_func_elem_793: (a: number, b: number, c: number) => void;
14155
+ readonly __wasm_bindgen_func_elem_736_3503: (a: number, b: number, c: number) => void;
14156
+ readonly __wasm_bindgen_func_elem_736_3524: (a: number, b: number, c: number) => void;
14157
+ readonly __wasm_bindgen_func_elem_740: (a: number, b: number, c: number) => void;
14158
+ readonly __wasm_bindgen_func_elem_744: (a: number, b: number, c: number) => void;
14159
+ readonly __wasm_bindgen_func_elem_746: (a: number, b: number, c: number) => void;
14160
+ readonly __wasm_bindgen_func_elem_748: (a: number, b: number, c: number) => void;
14161
+ readonly __wasm_bindgen_func_elem_750: (a: number, b: number, c: number) => void;
14162
+ readonly __wasm_bindgen_func_elem_752: (a: number, b: number, c: number) => void;
14163
+ readonly __wasm_bindgen_func_elem_754: (a: number, b: number, c: number) => void;
14164
+ readonly __wasm_bindgen_func_elem_756: (a: number, b: number, c: number) => void;
14165
+ readonly __wasm_bindgen_func_elem_762: (a: number, b: number, c: number) => void;
14166
+ readonly __wasm_bindgen_func_elem_764: (a: number, b: number, c: number) => void;
14167
+ readonly __wasm_bindgen_func_elem_766: (a: number, b: number, c: number) => void;
14168
+ readonly __wasm_bindgen_func_elem_768: (a: number, b: number, c: number) => void;
14169
+ readonly __wasm_bindgen_func_elem_770: (a: number, b: number, c: number) => void;
14170
+ readonly __wasm_bindgen_func_elem_774: (a: number, b: number, c: number) => void;
14171
+ readonly __wasm_bindgen_func_elem_776: (a: number, b: number, c: number) => void;
14172
+ readonly __wasm_bindgen_func_elem_780: (a: number, b: number, c: number) => void;
14173
+ readonly __wasm_bindgen_func_elem_782: (a: number, b: number, c: number) => void;
14174
+ readonly __wasm_bindgen_func_elem_784: (a: number, b: number, c: number) => void;
14175
+ readonly __wasm_bindgen_func_elem_786: (a: number, b: number, c: number) => void;
14176
+ readonly __wasm_bindgen_func_elem_790: (a: number, b: number, c: number) => void;
14175
14177
  readonly __wbindgen_export: (a: number, b: number) => number;
14176
14178
  readonly __wbindgen_export2: (a: number, b: number, c: number, d: number) => number;
14177
14179
  readonly __wbindgen_export3: (a: number) => void;