@cosmol-studio/cosmolkit 0.5.1-rc.2 → 0.5.1-rc.4

package/package.json

@@ -1,8 +1,8 @@
 {
   "name": "@cosmol-studio/cosmolkit",
-  "version": "0.5.1-rc.2",
+  "version": "0.5.1-rc.4",
   "cosmolkitPreset": "full",
-  "cosmolkitVersion": "0.5.1-rc.2",
+  "cosmolkitVersion": "0.5.1-rc.4",
   "publishConfig": {
     "access": "public",
     "tag": "rc"

package/snippets/wasm-wasm-8d351253ad5d1fc8/inline110.js

@@ -0,0 +1 @@
+export function visitPdbWriteParams(v,f){try{f(v);}catch(cause){throw new TypeError('invalid PdbWriteParams',{cause});}}

package/snippets/wasm-wasm-8d351253ad5d1fc8/inline111.js

@@ -0,0 +1 @@
+export function visit_PdbWriteParamsOptions_configuration(value, visit) { visit(value); }

package/wasm_wasm.d.ts

@@ -516,6 +516,13 @@ export interface PatternFingerprintParamsOptions {
 }
 
 
+export interface PdbWriteParamsOptions {
+    coordinateSelection?: MolCoordinateSelection | null;
+    allConformers?: boolean;
+    flavor?: number;
+}
+
+
 export interface PotentialStereoParamsOptions {
     clean?: boolean;
     flagPossible?: boolean;
@@ -2709,8 +2716,8 @@ export class CxSmilesFields {
     bits(): number;
     contains(other: CxSmilesFields): boolean;
     or(other: CxSmilesFields): CxSmilesFields;
-    static readonly ALL_BUT_COORDS: CxSmilesFields;
     static readonly ALL: CxSmilesFields;
+    static readonly ALL_BUT_COORDS: CxSmilesFields;
     static readonly ATOM_LABELS: CxSmilesFields;
     static readonly ATOM_PROPS: CxSmilesFields;
     static readonly BOND_ATROPISOMER: CxSmilesFields;
@@ -3694,10 +3701,10 @@ export class Molecule {
     alignmentTransformTo(reference: Molecule, params?: AlignmentParameters | AlignmentParametersOptions): AlignmentResult;
     allConformerBestRmsdsWithParams(params: AllConformerRmsdParameters): ConformerRmsd[];
     allConformerBestRmsds(params?: AllConformerRmsdParameters | AllConformerRmsdParametersOptions): ConformerRmsd[];
-    applyReactionWithParams_(reaction: Reaction, params: ReactionApplyParams): boolean;
     applyReactionWithParams(reaction: Reaction, params: ReactionApplyParams): ReactionApplyResult;
-    applyReaction_(reaction: Reaction, params?: ReactionApplyParams | ReactionApplyParamsOptions): boolean;
+    applyReactionWithParams_(reaction: Reaction, params: ReactionApplyParams): boolean;
     applyReaction(reaction: Reaction, params?: ReactionApplyParams | ReactionApplyParamsOptions): ReactionApplyResult;
+    applyReaction_(reaction: Reaction, params?: ReactionApplyParams | ReactionApplyParamsOptions): boolean;
     assignAromaticityWithParams_(params: AromaticityParams): void;
     assignAromaticity_(params?: AromaticityParams | AromaticityParamsOptions): void;
     assignChiralTagsFromStructureWithParams_(params: StructureTagParams): void;
@@ -3852,11 +3859,21 @@ export class Molecule {
     fragments(): Molecule[];
     static fromInchiWithParams(text: string, params: InchiReadParams): Molecule;
     static fromInchi(text: string, params?: InchiReadParams | InchiReadParamsOptions): Molecule;
+    static fromMmcifWithParams(text: string, params: BioMoleculeParams): Molecule;
+    /**
+     * Parse mmCIF text through the shared BIO-to-molecule conversion.
+     */
+    static fromMmcif(text: string, params?: BioMoleculeParams | BioMoleculeParamsOptions): Molecule;
     static fromMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
     static fromMol2(text: string, params?: Mol2ReadParams | Mol2ReadParamsOptions): Molecule;
     static fromMolWithParams(text: string, params: SdfReadParams): Molecule;
     static fromMol(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
     static fromParts(topology: TopologyBlock, coordinates: CoordinateBlock, properties: MoleculeProperties): Molecule;
+    static fromPdbWithParams(text: string, params: BioMoleculeParams): Molecule;
+    /**
+     * Parse PDB text through the shared BIO-to-molecule conversion.
+     */
+    static fromPdb(text: string, params?: BioMoleculeParams | BioMoleculeParamsOptions): Molecule;
     static fromSdfWithParams(text: string, params: SdfReadParams): Molecule;
     static fromSdf(text: string, params?: SdfReadParams | SdfReadParamsOptions): Molecule;
     static fromSmilesWithParams(smiles: string, params: SmilesParseParams): Molecule;
@@ -3981,10 +3998,10 @@ export class Molecule {
     static readXyz(text: string): Molecule;
     removeHydrogensWithParams_(params: RemoveHsParams): void;
     removeHydrogens_(params?: RemoveHsParams | RemoveHsParamsOptions): void;
-    sanitizeWithParams_(params: SanitizeParams): void;
     sanitizeWithParams(params: SanitizeParams): Molecule;
-    sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
+    sanitizeWithParams_(params: SanitizeParams): void;
     sanitize(params?: SanitizeParams | SanitizeParamsOptions): Molecule;
+    sanitize_(params?: SanitizeParams | SanitizeParamsOptions): void;
     /**
      * Returns SDF data-field names in their source order, including duplicates.
      */
@@ -4056,6 +4073,12 @@ export class Molecule {
     toInchi(params?: InchiWriteParams | InchiWriteParamsOptions): string;
     toMolWithParams(params: MolBlockWriteParams): string;
     toMol(params?: MolBlockWriteParams | MolBlockWriteParamsOptions): string;
+    toPdbWithParams(params: PdbWriteParams): string;
+    /**
+     * Return PDB text, never mutate the molecule. Multiple coordinate sets
+     * require dimension/ID selection or explicit allConformers.
+     */
+    toPdb(params?: PdbWriteParams | PdbWriteParamsOptions): string;
     toPng(width: number, height: number): Uint8Array;
     toRandomSmilesWithParams(count: number, seed: number, params: RandomSmilesWriteParams): string[];
     toRandomSmiles(count: number, seed: number, params?: RandomSmilesWriteParams | RandomSmilesWriteParamsOptions): string[];
@@ -4524,6 +4547,47 @@ export class PdbSeqId {
     seqNum(): number;
 }
 
+/**
+ * Structured PDB writer failure. The thrown Error exposes this value as detail.
+ */
+export class PdbWriteError {
+    private constructor();
+    free(): void;
+    [Symbol.dispose](): void;
+    readonly cause: Error | null;
+    readonly coordinateId: number | null;
+    readonly dimension: CoordinateDimension | null;
+    readonly domain: string;
+    readonly feature: string | null;
+    readonly kind: string;
+    readonly message: string;
+    readonly threeD: number | null;
+    readonly twoD: number | null;
+}
+
+/**
+ * PDB writer options. No coordinates are generated or written back.
+ */
+export class PdbWriteParams {
+    free(): void;
+    [Symbol.dispose](): void;
+    constructor(coordinate_selection?: MolCoordinateSelection | null, all_conformers?: boolean, flavor?: number);
+    /**
+     * Write all stored sets: 2D then 3D, each in storage order. Mutually
+     * exclusive with explicit single-set selection. PDB loses CK IDs/dimensions.
+     */
+    allConformers: boolean;
+    /**
+     * Unique-or-error automatic resolution or an explicit dimension and stored ID.
+     */
+    get coordinateSelection(): MolCoordinateSelection;
+    set coordinateSelection(value: MolCoordinateSelection | null);
+    /**
+     * RDKit PDB writer flavor bit mask.
+     */
+    flavor: number;
+}
+
 export enum PolymerKind {
     Unknown = 0,
     PeptideL = 1,
@@ -5741,10 +5805,10 @@ export class SanitizeOperations {
     or(other: SanitizeOperations): SanitizeOperations;
     static readonly ADJUST_HS: SanitizeOperations;
     static readonly ALL: SanitizeOperations;
+    static readonly CLEANUP: SanitizeOperations;
     static readonly CLEANUP_ATROPISOMERS: SanitizeOperations;
     static readonly CLEANUP_CHIRALITY: SanitizeOperations;
     static readonly CLEANUP_ORGANOMETALLICS: SanitizeOperations;
-    static readonly CLEANUP: SanitizeOperations;
     static readonly FIND_RADICALS: SanitizeOperations;
     static readonly KEKULIZE: SanitizeOperations;
     static readonly NONE: SanitizeOperations;
@@ -7175,6 +7239,8 @@ export interface InitOutput {
     readonly __wbg_pdbatomserial_free: (a: number, b: number) => void;
     readonly __wbg_pdbchainid_free: (a: number, b: number) => void;
     readonly __wbg_pdbseqid_free: (a: number, b: number) => void;
+    readonly __wbg_pdbwriteerror_free: (a: number, b: number) => void;
+    readonly __wbg_pdbwriteparams_free: (a: number, b: number) => void;
     readonly __wbg_potentialstereocenter_free: (a: number, b: number) => void;
     readonly __wbg_potentialstereoerror_free: (a: number, b: number) => void;
     readonly __wbg_potentialstereoinfo_free: (a: number, b: number) => void;
@@ -9078,11 +9144,15 @@ export interface InitOutput {
     readonly molecule_fragments: (a: number) => [number, number, number, number];
     readonly molecule_fromInchi: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromInchiWithParams: (a: number, b: number, c: number) => [number, number, number];
+    readonly molecule_fromMmcif: (a: number, b: number, c: any) => [number, number, number];
+    readonly molecule_fromMmcifWithParams: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromMol: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromMol2: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromMolWithParams: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromParts: (a: number, b: number, c: number) => [number, number, number];
+    readonly molecule_fromPdb: (a: number, b: number, c: any) => [number, number, number];
+    readonly molecule_fromPdbWithParams: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromSdf: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromSdfWithParams: (a: number, b: number, c: any) => [number, number, number];
     readonly molecule_fromSmiles: (a: number, b: number, c: any) => [number, number, number];
@@ -9239,6 +9309,8 @@ export interface InitOutput {
     readonly molecule_toInchiWithParams: (a: number, b: number) => [number, number, number, number];
     readonly molecule_toMol: (a: number, b: any) => [number, number, number, number];
     readonly molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
+    readonly molecule_toPdb: (a: number, b: any) => [number, number, number, number];
+    readonly molecule_toPdbWithParams: (a: number, b: any) => [number, number, number, number];
     readonly molecule_toPng: (a: number, b: any, c: any) => [number, number, number, number];
     readonly molecule_toRandomSmiles: (a: number, b: any, c: any, d: any) => [number, number, number];
     readonly molecule_toRandomSmilesWithParams: (a: number, b: any, c: any, d: number) => [number, number, number];
@@ -9606,6 +9678,22 @@ export interface InitOutput {
     readonly pdbchainid_fromAscii: (a: any) => [number, number, number];
     readonly pdbseqid_insCode: (a: number) => any;
     readonly pdbseqid_seqNum: (a: number) => number;
+    readonly pdbwriteerror_cause: (a: number) => any;
+    readonly pdbwriteerror_coordinateId: (a: number) => any;
+    readonly pdbwriteerror_dimension: (a: number) => any;
+    readonly pdbwriteerror_domain: (a: number) => [number, number];
+    readonly pdbwriteerror_feature: (a: number) => any;
+    readonly pdbwriteerror_kind: (a: number) => [number, number];
+    readonly pdbwriteerror_message: (a: number) => [number, number];
+    readonly pdbwriteerror_threeD: (a: number) => any;
+    readonly pdbwriteerror_twoD: (a: number) => any;
+    readonly pdbwriteparams_allConformers: (a: number) => number;
+    readonly pdbwriteparams_coordinateSelection: (a: number) => number;
+    readonly pdbwriteparams_flavor: (a: number) => number;
+    readonly pdbwriteparams_new: (a: any, b: any, c: any) => [number, number, number];
+    readonly pdbwriteparams_set_allConformers: (a: number, b: any) => [number, number];
+    readonly pdbwriteparams_set_coordinateSelection: (a: number, b: any) => [number, number];
+    readonly pdbwriteparams_set_flavor: (a: number, b: any) => [number, number];
     readonly potentialstereocenter_index: (a: number) => number;
     readonly potentialstereocenter_kind: (a: number) => [number, number];
     readonly potentialstereoerror_cause: (a: number) => [number, number, number];
@@ -10751,130 +10839,132 @@ export interface InitOutput {
     readonly xyzwriteparams_precision: (a: number) => number;
     readonly xyzwriteparams_set_conformerId: (a: number, b: any) => [number, number];
     readonly xyzwriteparams_set_precision: (a: number, b: any) => [number, number];
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65_1571: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65_1734: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65_2201: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65_2544: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65_2546: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65_3052: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03aea919ce7bdf65_3312: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03d1976230533e73: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h03d1976230533e73_2979: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_1352: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_1911: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_2362: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_2741: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_2796: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_3043: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_3071: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_3072: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_3230: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h042a9bd0ab1e0e34_3231: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h04e625aa82c4f722: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_1213: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_1214: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_1297: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_1574: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_1735: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_1998: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_2197: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_2198: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_2541: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_2603: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h082845e86d3eb70b_3221: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h10a2ef6bbd8ac1f7: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h10a2ef6bbd8ac1f7_2884: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h10a2ef6bbd8ac1f7_2885: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h154d78c8c762809a: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h154d78c8c762809a_3463: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h18d3113a92ea8a71: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h1afa899008306d0b: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h1c2688ffc23ab3d4: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h1e9fe2693417c4ad: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_1192: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_3082: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_3119: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_3120: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_3229: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_3232: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_3438: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_3439: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2256c434d7afdd9c_535: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h23e013e552bb334e: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h265dfc531972da7a: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h26c070243f1c08ba: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h275646ef636f5485: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h279a6c2eaff3d595: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h29df385c96eeea60: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2f8567ee22cc41fb: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2f8567ee22cc41fb_2673: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2f8567ee22cc41fb_2936: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2f8567ee22cc41fb_2937: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2f8567ee22cc41fb_2938: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h385e0f7aca945ff7: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h3eb920fc3ad5278b: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h3eb920fc3ad5278b_3044: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_1570: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_1572: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_1573: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_2155: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_2196: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_2202: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_2335: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h411ed9b914466ca0_997: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4233ff10decb75b5: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h42d29dab49c625f3: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4381f150091fe775: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4807c5a336a0e274: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4a9e31510b6f3725: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4de6ebba0e14ea61: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4de6ebba0e14ea61_2147: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h53857df09e753479: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h5b0031d58d3647d0: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h6c22aff24ca7f66a: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h714bb7c8ce457d1e: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h71faa3e172ef2ca7: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h770f96cee68dcf6c: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h7b9973cd3ab0b289: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h8eb32d6e34015329: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h8fa832e5a20df5e0: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h924547567cdd0820: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h93257c8d742d300d: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h98913be3281d6ff9: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h998357010f48e098: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h9e915393aeacb9c5: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__ha25b80cf572ec891: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__ha8e363fa7a0f0286: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__had1109aed44f9db9: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__had439c3c9fda12e0: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__had439c3c9fda12e0_2361: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb0eb199899067874: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb1cd627fedf399e3: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb1cd627fedf399e3_3437: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb1cd627fedf399e3_3440: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb23a088aa0682992: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hbcd729c2d18c4da6: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hbf14142bc6cd3d77: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hc9b4f302d7d4299d: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hd0c0fd948dfcb290: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hd56daf66420bf87a: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hd8a5a0994b593d43: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hdedf4ccf3cc54164: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__he492156675085372: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__he84bf4af361d1717: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hee9b5ef7a2526579: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hef976c925009083b: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hf03ecd96c860e6eb: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hf1b6b2643b9a77dd: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hf681c8462778d4a2: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hf7592264971e9ea4: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hf80e79dc8964fe41: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hfd44f5e05f33fbd1: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h02ef0ce8356df97f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h033ebf68aa2ad405: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h033ebf68aa2ad405_2982: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h07517c427c8a9704: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h07517c427c8a9704_2890: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h07517c427c8a9704_2891: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_1571: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_1573: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_1574: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_2155: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_2197: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_2200: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_2335: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0b0d27697157a085_997: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0d09ae5cf4cd1a00: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1024d0c4e2a92b9f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1024d0c4e2a92b9f_2673: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1024d0c4e2a92b9f_2940: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1024d0c4e2a92b9f_2941: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1024d0c4e2a92b9f_2942: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1251d773fd7443fc: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1251d773fd7443fc_2361: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9_1570: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9_1738: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9_2202: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9_2543: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9_2546: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9_3056: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h13f38b279044b0c9_3336: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_1213: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_1214: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_1298: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_1572: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_1739: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_1999: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_2196: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_2199: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_2544: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_2603: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1cf24ec0987635bc_3245: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2057a0f655789f2c: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h20db4d30c76e809b: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2212e6e54009669a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_1192: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_3086: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_3141: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_3143: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_3254: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_3256: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_3461: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_3463: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h22a6a5e6852591a9_535: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h25800c1180f50658: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2a2c83d6c724e7ff: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2c116df490892bc5: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2caf1e4e55dc4061: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2caf1e4e55dc4061_3462: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2caf1e4e55dc4061_3464: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2d49563a554710a5: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h31fa964b46d0fbb6: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h325c6ece14e7358a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_1352: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_1911: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_2362: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_2745: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_2801: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_3048: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_3075: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_3076: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_3253: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h33508c144de69ec7_3255: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h3665af38eec3e6ba: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h3a18d3a8900c25b2: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h3aa6386dfa2e8a45: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h41dd6bb83cca67a7: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h485c911c6717c709: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h4b5994d8ca132499: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h53daa3dcc4ae2b31: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h58b4ec30bac4958d: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h5c8592bb5753f722: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h6230eba588d1f743: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h6964cc05d24fa61a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h6a1c0ccb0b6d85e2: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h715b3b031808778f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h749068c2ead1502f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h749068c2ead1502f_3047: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h776b713fc3ae691d: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h78d0e35014976e24: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h7c61b19811299e8d: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h80953dd291d211ba: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h8350f5ae5d506621: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h8350f5ae5d506621_3487: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h8464a3a91123d0d9: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h862592b9a27712d8: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h8a76027e27ac6454: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h8f424f5a37bbc934: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h904c7fab74e4b159: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h966986eb95b6238e: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h966986eb95b6238e_2145: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h97005e65e21c9ea9: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h98f1c7a5c33df076: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h993c95a7915490cd: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h99c3b0eb02d50d37: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__ha6cf895ffd635cc4: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hb03f008c02343137: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hb3062d240d182078: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hb7ae1e63959ddc79: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hb7fba22e7646d04b: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hbc8224e2bdd3b3b1: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hbf93e56fa93fb003: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hc57835b103a86b1a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hc57835b103a86b1a_3120: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hc57835b103a86b1a_3121: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hcc2e5d3eca9351c0: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hcc39c57fd7fea49f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hdcb159fc5849627f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hdde567381c0a7b65: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__heb82fb2b2b41ebfa: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hf4f933fddcb7ae42: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hf889747502054d3a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hfb1a5801a03d34a7: (a: number, b: number, c: number) => void;
     readonly __wbindgen_exn_store: (a: number) => void;
     readonly __externref_table_alloc: () => number;
     readonly __wbindgen_externrefs: WebAssembly.Table;
@@ -10920,6 +11010,10 @@ export const proteinFromMmcif: typeof Protein.fromMmcif;
 export const molFromSdf: typeof Molecule.fromSdf;
 /** Alias of `Molecule.fromSmiles`. */
 export const molFromSmiles: typeof Molecule.fromSmiles;
+/** Alias of `Molecule.fromPdb`. */
+export const molFromPdb: typeof Molecule.fromPdb;
+/** Alias of `Molecule.fromMmcif`. */
+export const molFromMmcif: typeof Molecule.fromMmcif;
 /** Alias of `Molecule.fromXyzBlock`. */
 export const molFromXyzBlock: typeof Molecule.fromXyzBlock;
 /** Alias of `Molecule.fromMol2`. */