@cosmol-studio/cosmolkit-core 0.5.0-rc.18 → 0.5.0-rc.21

package/package.json

@@ -1,8 +1,8 @@
 {
   "name": "@cosmol-studio/cosmolkit-core",
-  "version": "0.5.0-rc.18",
+  "version": "0.5.0-rc.21",
   "cosmolkitPreset": "core",
-  "cosmolkitVersion": "0.5.0-rc.18",
+  "cosmolkitVersion": "0.5.0-rc.21",
   "publishConfig": {
     "access": "public",
     "tag": "rc"

package/wasm_wasm.d.ts

@@ -404,6 +404,10 @@ export class Molecule {
     assignValenceWithParams(params: ValenceParams): void;
     assignValence(): void;
     atomPropertyString(id: number, key: string): string | null;
+    /**
+     * Read typed user metadata; a missing key returns null.
+     */
+    atomProperty(atom: number, key: string): boolean | number | string | number[] | string[] | null;
     /**
      * Returns atomic numbers in molecule atom order.
      */
@@ -424,6 +428,10 @@ export class Molecule {
     distanceMatrixWithParams(params: DistanceMatrixParams): DenseMatrix;
     distanceMatrix(): DenseMatrix;
     findChiralCenters(include_unassigned?: boolean): Array<[number, string]>;
+    /**
+     * Sanitized components in source order, including conformers; self is unchanged.
+     */
+    fragments(): Molecule[];
     static fromMol2WithParams(text: string, params: Mol2ReadParams): Molecule;
     static fromMol2(text: string): Molecule;
     static fromMolWithParams(text: string, params: SdfReadParams): Molecule;
@@ -436,6 +444,10 @@ export class Molecule {
     static fromXyzBlock(text: string): Molecule;
     kekulizeBondsWithParams(params: KekulizeParams): void;
     kekulizeBonds(): void;
+    /**
+     * Most atoms, last on ties. Empty input throws OperationError.
+     */
+    largestFragment(): Molecule;
     /**
      * Returns the molecule name, or an empty string when no name is stored.
      */
@@ -486,6 +498,10 @@ export class Molecule {
      * Returns the first SDF data-field value with `name`, or an empty string.
      */
     sdfDataFieldOrEmpty(name: string): string;
+    /**
+     * Set metadata in place; COW keeps other molecule copies unchanged.
+     */
+    setAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): void;
     toMolWithParams(params: MolBlockWriteParams): string;
     toMol(): string;
     toSdf2dWithParams(params: MolBlockWriteParams): string;
@@ -505,6 +521,10 @@ export class Molecule {
     withAssignedRings(): Molecule;
     withAssignedValenceWithParams(params: ValenceParams): Molecule;
     withAssignedValence(): Molecule;
+    /**
+     * Return a new molecule; the receiver and its shared copies are unchanged.
+     */
+    withAtomProperty(atom: number, key: string, value: boolean | number | string | number[] | string[]): Molecule;
     withHydrogensWithParams(params: AddHsParams): Molecule;
     withHydrogens(): Molecule;
     withKekulizedBondsWithParams(params: KekulizeParams): Molecule;
@@ -1348,6 +1368,7 @@ export interface InitOutput {
     readonly molecule_assignRings: (a: number) => [number, number];
     readonly molecule_assignValence: (a: number) => [number, number];
     readonly molecule_assignValenceWithParams: (a: number, b: number) => [number, number];
+    readonly molecule_atomProperty: (a: number, b: any, c: number, d: number) => [number, number, number];
     readonly molecule_atomPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
     readonly molecule_atomicNumbers: (a: number) => [number, number];
     readonly molecule_bondPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
@@ -1360,6 +1381,7 @@ export interface InitOutput {
     readonly molecule_distanceMatrix3dWithParams: (a: number, b: any) => [number, number, number];
     readonly molecule_distanceMatrixWithParams: (a: number, b: any) => [number, number, number];
     readonly molecule_findChiralCenters: (a: number, b: any) => [number, number, number];
+    readonly molecule_fragments: (a: number) => [number, number, number, number];
     readonly molecule_fromMol: (a: number, b: number) => [number, number, number];
     readonly molecule_fromMol2: (a: number, b: number) => [number, number, number];
     readonly molecule_fromMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
@@ -1372,6 +1394,7 @@ export interface InitOutput {
     readonly molecule_fromXyzBlock: (a: number, b: number) => [number, number, number];
     readonly molecule_kekulizeBonds: (a: number) => [number, number];
     readonly molecule_kekulizeBondsWithParams: (a: number, b: any) => [number, number];
+    readonly molecule_largestFragment: (a: number) => [number, number, number];
     readonly molecule_nameOrEmpty: (a: number) => [number, number, number, number];
     readonly molecule_new: () => number;
     readonly molecule_numAtoms: (a: number) => number;
@@ -1394,6 +1417,7 @@ export interface InitOutput {
     readonly molecule_sanitize_: (a: number) => [number, number];
     readonly molecule_sdfDataFieldNames: (a: number) => [number, number, number, number];
     readonly molecule_sdfDataFieldOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
+    readonly molecule_setAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number];
     readonly molecule_toMol: (a: number) => [number, number, number, number];
     readonly molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
     readonly molecule_toSdf: (a: number) => [number, number, number, number];
@@ -1413,6 +1437,7 @@ export interface InitOutput {
     readonly molecule_withAssignedRings: (a: number) => [number, number, number];
     readonly molecule_withAssignedValence: (a: number) => [number, number, number];
     readonly molecule_withAssignedValenceWithParams: (a: number, b: number) => [number, number, number];
+    readonly molecule_withAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number, number];
     readonly molecule_withHydrogens: (a: number) => [number, number, number];
     readonly molecule_withHydrogensWithParams: (a: number, b: any) => [number, number, number];
     readonly molecule_withKekulizedBonds: (a: number) => [number, number, number];
@@ -1733,26 +1758,26 @@ export interface InitOutput {
     readonly xyzwriteparams_conformerId: (a: number) => any;
     readonly xyzwriteparams_new: (a: any, b: any) => [number, number, number];
     readonly xyzwriteparams_precision: (a: number) => number;
-    readonly wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9_489: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h090d8c23118f66ef: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_463: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_513: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h1e9a6cd30dcd31b2: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_497: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_534: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h468156bc7fca1e00: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h5040c8a4b9a53d5d: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h5581282dfa13cc36: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h6d734e71dc298b28: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h904e6b75a2a624f2: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h986cdc9ac71868cc: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hc5936bb1ae5b6036: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hca2f2ad0b0d15bd7: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd_498: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8_500: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_501: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_537: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h1e795c02040be4d9: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2dc50941bd9dd382: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_466: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_516: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h35ed08fc0e09cf0f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h44a1ac3c6c7f377f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h58df60c43cb8090a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h7af4bb59875499ea: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h7bcecd5ce3513945: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h83d54f283484690d: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h83d54f283484690d_492: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hc6e5abbe53738aa0: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hed5968fb86fca04f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hff4db74bfa8a94b6: (a: number, b: number, c: number) => void;
     readonly __wbindgen_malloc: (a: number, b: number) => number;
     readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
     readonly __wbindgen_exn_store: (a: number) => void;

package/wasm_wasm.js

@@ -1,20 +1,20 @@
 /* @ts-self-types="./wasm_wasm.d.ts" */
-import { visitSdfBatchExport, visitSdfBatchRead, visitSdfDataset } from './snippets/wasm-wasm-30282a0f796f892b/inline0.js';
-import { visitSdfReadParams } from './snippets/wasm-wasm-30282a0f796f892b/inline1.js';
-import { visitDistanceMatrixParams } from './snippets/wasm-wasm-30282a0f796f892b/inline10.js';
-import { visitSanitizeParams } from './snippets/wasm-wasm-30282a0f796f892b/inline11.js';
-import { visitMol2Params, visitXyzParams } from './snippets/wasm-wasm-30282a0f796f892b/inline12.js';
-import { visitHydrogenAddParams, visitHydrogenRemoveParams } from './snippets/wasm-wasm-30282a0f796f892b/inline13.js';
-import { visitGroupId, visitGroupKind } from './snippets/wasm-wasm-30282a0f796f892b/inline2.js';
-import { visitSupplierParams } from './snippets/wasm-wasm-30282a0f796f892b/inline3.js';
-import { visit_batch_records } from './snippets/wasm-wasm-30282a0f796f892b/inline4.js';
-import { visitMolProperties, visitMolQuery, visitMolSelection, visitMolWriteParams } from './snippets/wasm-wasm-30282a0f796f892b/inline5.js';
-import { visit_sanitize_operations } from './snippets/wasm-wasm-30282a0f796f892b/inline6.js';
-import { visitRingSearchParams } from './snippets/wasm-wasm-30282a0f796f892b/inline7.js';
-import { visitKekulizeParams } from './snippets/wasm-wasm-30282a0f796f892b/inline8.js';
-import { visitDistanceMatrix3dParams } from './snippets/wasm-wasm-30282a0f796f892b/inline9.js';
-import * as import1 from "./snippets/wasm-wasm-30282a0f796f892b/inline0.js"
-import * as import2 from "./snippets/wasm-wasm-30282a0f796f892b/inline3.js"
+import { visitSdfBatchExport, visitSdfBatchRead, visitSdfDataset } from './snippets/wasm-wasm-6920c347788a3bef/inline0.js';
+import { visitSdfReadParams } from './snippets/wasm-wasm-6920c347788a3bef/inline1.js';
+import { visitDistanceMatrix3dParams } from './snippets/wasm-wasm-6920c347788a3bef/inline10.js';
+import { visitSanitizeParams } from './snippets/wasm-wasm-6920c347788a3bef/inline11.js';
+import { visitMol2Params, visitXyzParams } from './snippets/wasm-wasm-6920c347788a3bef/inline12.js';
+import { visitHydrogenAddParams, visitHydrogenRemoveParams } from './snippets/wasm-wasm-6920c347788a3bef/inline13.js';
+import { visitGroupId, visitGroupKind } from './snippets/wasm-wasm-6920c347788a3bef/inline2.js';
+import { visitSupplierParams } from './snippets/wasm-wasm-6920c347788a3bef/inline3.js';
+import { visit_batch_records } from './snippets/wasm-wasm-6920c347788a3bef/inline4.js';
+import { visitMolProperties, visitMolQuery, visitMolSelection, visitMolWriteParams } from './snippets/wasm-wasm-6920c347788a3bef/inline5.js';
+import { visit_sanitize_operations } from './snippets/wasm-wasm-6920c347788a3bef/inline6.js';
+import { visitRingSearchParams } from './snippets/wasm-wasm-6920c347788a3bef/inline7.js';
+import { visitKekulizeParams } from './snippets/wasm-wasm-6920c347788a3bef/inline8.js';
+import { visitDistanceMatrixParams } from './snippets/wasm-wasm-6920c347788a3bef/inline9.js';
+import * as import1 from "./snippets/wasm-wasm-6920c347788a3bef/inline0.js"
+import * as import2 from "./snippets/wasm-wasm-6920c347788a3bef/inline3.js"
 
 
 export class AddHsParams {
@@ -2351,6 +2351,21 @@ export class Molecule {
         }
         return takeFromExternrefTable0(ret[0]);
     }
+    /**
+     * Read typed user metadata; a missing key returns null.
+     * @param {number} atom
+     * @param {string} key
+     * @returns {boolean | number | string | number[] | string[] | null}
+     */
+    atomProperty(atom, key) {
+        const ptr0 = passStringToWasm0(key, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.molecule_atomProperty(this.__wbg_ptr, atom, ptr0, len0);
+        if (ret[2]) {
+            throw takeFromExternrefTable0(ret[1]);
+        }
+        return takeFromExternrefTable0(ret[0]);
+    }
     /**
      * Returns atomic numbers in molecule atom order.
      * @returns {Uint8Array}
@@ -2470,6 +2485,19 @@ export class Molecule {
         }
         return takeFromExternrefTable0(ret[0]);
     }
+    /**
+     * Sanitized components in source order, including conformers; self is unchanged.
+     * @returns {Molecule[]}
+     */
+    fragments() {
+        const ret = wasm.molecule_fragments(this.__wbg_ptr);
+        if (ret[3]) {
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        var v1 = getArrayJsValueFromWasm0(ret[0], ret[1]);
+        wasm.__wbindgen_free(ret[0], ret[1] * 4, 4);
+        return v1;
+    }
     /**
      * @param {string} text
      * @param {Mol2ReadParams} params
@@ -2621,6 +2649,17 @@ export class Molecule {
             throw takeFromExternrefTable0(ret[0]);
         }
     }
+    /**
+     * Most atoms, last on ties. Empty input throws OperationError.
+     * @returns {Molecule}
+     */
+    largestFragment() {
+        const ret = wasm.molecule_largestFragment(this.__wbg_ptr);
+        if (ret[2]) {
+            throw takeFromExternrefTable0(ret[1]);
+        }
+        return Molecule.__wrap(ret[0]);
+    }
     /**
      * Returns the molecule name, or an empty string when no name is stored.
      * @returns {string}
@@ -2897,6 +2936,20 @@ export class Molecule {
             wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
         }
     }
+    /**
+     * Set metadata in place; COW keeps other molecule copies unchanged.
+     * @param {number} atom
+     * @param {string} key
+     * @param {boolean | number | string | number[] | string[]} value
+     */
+    setAtomProperty(atom, key, value) {
+        const ptr0 = passStringToWasm0(key, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.molecule_setAtomProperty(this.__wbg_ptr, atom, ptr0, len0, value);
+        if (ret[1]) {
+            throw takeFromExternrefTable0(ret[0]);
+        }
+    }
     /**
      * @param {MolBlockWriteParams} params
      * @returns {string}
@@ -3218,6 +3271,22 @@ export class Molecule {
         }
         return Molecule.__wrap(ret[0]);
     }
+    /**
+     * Return a new molecule; the receiver and its shared copies are unchanged.
+     * @param {number} atom
+     * @param {string} key
+     * @param {boolean | number | string | number[] | string[]} value
+     * @returns {Molecule}
+     */
+    withAtomProperty(atom, key, value) {
+        const ptr0 = passStringToWasm0(key, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.molecule_withAtomProperty(this.__wbg_ptr, atom, ptr0, len0, value);
+        if (ret[2]) {
+            throw takeFromExternrefTable0(ret[1]);
+        }
+        return Molecule.__wrap(ret[0]);
+    }
     /**
      * @param {AddHsParams} params
      * @returns {Molecule}
@@ -7478,14 +7547,14 @@ function __wbg_get_imports() {
             const ret = arg0.value;
             return ret;
         },
-        __wbg_visitDistanceMatrix3dParams_810bd31b364f77bd: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitDistanceMatrix3dParams_2de68859baa8be30: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_497(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_501(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7495,14 +7564,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitDistanceMatrixParams_f83c45dd07860ab3: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitDistanceMatrixParams_857a95fbbd0073ba: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd_498(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8_500(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7512,14 +7581,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitGroupId_51ca765fb7347b19: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitGroupId_6b490f3af6f041bf: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7529,14 +7598,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitGroupKind_11d721cfd86c9f93: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitGroupKind_706269ce030a2e35: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h1e9a6cd30dcd31b2(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__hff4db74bfa8a94b6(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7546,14 +7615,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitHydrogenAddParams_20398eee4fd0639b: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitHydrogenAddParams_e57313182e1b467a: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h090d8c23118f66ef(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h7bcecd5ce3513945(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7563,14 +7632,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitHydrogenRemoveParams_bb7d780b7c3159fe: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitHydrogenRemoveParams_2be6b02d98373bd6: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h986cdc9ac71868cc(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h35ed08fc0e09cf0f(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7580,14 +7649,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitKekulizeParams_5ca9ad2cd6a0105f: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitKekulizeParams_2b3f9fce3385db8d: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9_489(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h83d54f283484690d_492(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7597,14 +7666,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitMol2Params_5ba4d3fb63ac0901: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitMol2Params_c0ffc45ded1da8d2: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h5040c8a4b9a53d5d(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h1e795c02040be4d9(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7614,14 +7683,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitMolProperties_8822d8ebcfcf1d83: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitMolProperties_ed2d2b670af6670b: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__hc5936bb1ae5b6036(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__hed5968fb86fca04f(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7631,14 +7700,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitMolQuery_ccbda4eec89daf0d: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitMolQuery_0f28122dfe6d073e: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h904e6b75a2a624f2(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h7af4bb59875499ea(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7648,14 +7717,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitMolSelection_95dc7eb51b0e6ed3: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitMolSelection_080c2ea92590f0c7: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h83d54f283484690d(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7665,14 +7734,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitMolWriteParams_90263e4c9c920224: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitMolWriteParams_96462971ac8f293f: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h6d734e71dc298b28(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h44a1ac3c6c7f377f(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7682,14 +7751,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitRingSearchParams_721b5bfb3dde82fa: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitRingSearchParams_b3e5cfbab7029e7d: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7699,14 +7768,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitSanitizeParams_790fa5c39f17ee59: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitSanitizeParams_8084786865375e37: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_513(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_516(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7716,14 +7785,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitSdfBatchExport_683ea67a31d618c6: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitSdfBatchExport_66c0fa26562495ce: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7733,14 +7802,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitSdfBatchRead_ca73bbd18c270bef: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitSdfBatchRead_ce73e389c656d779: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h468156bc7fca1e00(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__hc6e5abbe53738aa0(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7750,14 +7819,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitSdfDataset_206bb584e1c9ceb8: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitSdfDataset_26de56a7a5b0e28f: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h5581282dfa13cc36(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h58df60c43cb8090a(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7767,14 +7836,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitSdfReadParams_0f1e0f06960d63f7: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitSdfReadParams_3840e4a751ad8d6c: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h468156bc7fca1e00(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__hc6e5abbe53738aa0(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7784,14 +7853,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitSupplierParams_6fc508a670b35166: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitSupplierParams_7394e1b3e410e7a9: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h468156bc7fca1e00(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__hc6e5abbe53738aa0(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7801,14 +7870,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visitXyzParams_9b3b8147f824bf39: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visitXyzParams_96e131bde1b3f398: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_534(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_537(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7818,14 +7887,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visit_batch_records_78c6faf64c4d7709: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visit_batch_records_d8b988e197ad49cf: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__hca2f2ad0b0d15bd7(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h2dc50941bd9dd382(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7835,14 +7904,14 @@ function __wbg_get_imports() {
                 state0.a = 0;
             }
         }, arguments); },
-        __wbg_visit_sanitize_operations_be4311637c2a67a4: function() { return handleError(function (arg0, arg1, arg2) {
+        __wbg_visit_sanitize_operations_2a75485596913f85: function() { return handleError(function (arg0, arg1, arg2) {
             try {
                 var state0 = {a: arg1, b: arg2};
                 var cb0 = (arg0) => {
                     const a = state0.a;
                     state0.a = 0;
                     try {
-                        return wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_463(a, state0.b, arg0);
+                        return wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_466(a, state0.b, arg0);
                     } finally {
                         state0.a = a;
                     }
@@ -7888,109 +7957,109 @@ function __wbg_get_imports() {
     return {
         __proto__: null,
         "./wasm_wasm_bg.js": import0,
-        "./snippets/wasm-wasm-30282a0f796f892b/inline0.js": import1,
-        "./snippets/wasm-wasm-30282a0f796f892b/inline3.js": import2,
+        "./snippets/wasm-wasm-6920c347788a3bef/inline0.js": import1,
+        "./snippets/wasm-wasm-6920c347788a3bef/inline3.js": import2,
     };
 }
 
-function wasm_bindgen__convert__closures________invoke__h468156bc7fca1e00(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__hc6e5abbe53738aa0(arg0, arg1, arg2) {
     _assertClass(arg2, SdfReadParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h468156bc7fca1e00(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__hc6e5abbe53738aa0(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e(arg0, arg1, arg2) {
     _assertClass(arg2, BatchExportParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h5581282dfa13cc36(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h58df60c43cb8090a(arg0, arg1, arg2) {
     _assertClass(arg2, SdfDataset);
-    wasm.wasm_bindgen__convert__closures________invoke__h5581282dfa13cc36(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h58df60c43cb8090a(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97(arg0, arg1, arg2) {
     _assertClass(arg2, SubstanceGroupId);
-    wasm.wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h1e9a6cd30dcd31b2(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__hff4db74bfa8a94b6(arg0, arg1, arg2) {
     _assertClass(arg2, SubstanceGroupKind);
-    wasm.wasm_bindgen__convert__closures________invoke__h1e9a6cd30dcd31b2(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__hff4db74bfa8a94b6(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__hca2f2ad0b0d15bd7(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h2dc50941bd9dd382(arg0, arg1, arg2) {
     _assertClass(arg2, BatchRecord);
-    wasm.wasm_bindgen__convert__closures________invoke__hca2f2ad0b0d15bd7(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h2dc50941bd9dd382(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h83d54f283484690d(arg0, arg1, arg2) {
     _assertClass(arg2, MolCoordinateSelection);
-    wasm.wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h83d54f283484690d(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h6d734e71dc298b28(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h44a1ac3c6c7f377f(arg0, arg1, arg2) {
     _assertClass(arg2, MolBlockWriteParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h6d734e71dc298b28(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h44a1ac3c6c7f377f(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h904e6b75a2a624f2(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h7af4bb59875499ea(arg0, arg1, arg2) {
     _assertClass(arg2, QueryGraph);
-    wasm.wasm_bindgen__convert__closures________invoke__h904e6b75a2a624f2(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h7af4bb59875499ea(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__hc5936bb1ae5b6036(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__hed5968fb86fca04f(arg0, arg1, arg2) {
     _assertClass(arg2, MoleculeProperties);
-    wasm.wasm_bindgen__convert__closures________invoke__hc5936bb1ae5b6036(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__hed5968fb86fca04f(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_463(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_466(arg0, arg1, arg2) {
     _assertClass(arg2, SanitizeOperations);
-    wasm.wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_463(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_466(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8(arg0, arg1, arg2) {
     _assertClass(arg2, RingSearchParams);
-    wasm.wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9_489(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h83d54f283484690d_492(arg0, arg1, arg2) {
     _assertClass(arg2, KekulizeParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9_489(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h83d54f283484690d_492(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_497(arg0, arg1, arg2) {
-    _assertClass(arg2, DistanceMatrix3dParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_497(arg0, arg1, arg2.__wbg_ptr);
+function wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8_500(arg0, arg1, arg2) {
+    _assertClass(arg2, DistanceMatrixParams);
+    wasm.wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8_500(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd_498(arg0, arg1, arg2) {
-    _assertClass(arg2, DistanceMatrixParams);
-    wasm.wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd_498(arg0, arg1, arg2.__wbg_ptr);
+function wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_501(arg0, arg1, arg2) {
+    _assertClass(arg2, DistanceMatrix3dParams);
+    wasm.wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_501(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_513(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_516(arg0, arg1, arg2) {
     _assertClass(arg2, SanitizeParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_513(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_516(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h5040c8a4b9a53d5d(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h1e795c02040be4d9(arg0, arg1, arg2) {
     _assertClass(arg2, Mol2ReadParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h5040c8a4b9a53d5d(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h1e795c02040be4d9(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_534(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_537(arg0, arg1, arg2) {
     _assertClass(arg2, XyzWriteParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_534(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_537(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h090d8c23118f66ef(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h7bcecd5ce3513945(arg0, arg1, arg2) {
     _assertClass(arg2, AddHsParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h090d8c23118f66ef(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h7bcecd5ce3513945(arg0, arg1, arg2.__wbg_ptr);
 }
 
-function wasm_bindgen__convert__closures________invoke__h986cdc9ac71868cc(arg0, arg1, arg2) {
+function wasm_bindgen__convert__closures________invoke__h35ed08fc0e09cf0f(arg0, arg1, arg2) {
     _assertClass(arg2, RemoveHsParams);
-    wasm.wasm_bindgen__convert__closures________invoke__h986cdc9ac71868cc(arg0, arg1, arg2.__wbg_ptr);
+    wasm.wasm_bindgen__convert__closures________invoke__h35ed08fc0e09cf0f(arg0, arg1, arg2.__wbg_ptr);
 }
 
 const AddHsParamsFinalization = (typeof FinalizationRegistry === 'undefined')

package/wasm_wasm_bg.wasm.d.ts

@@ -242,6 +242,7 @@ export const molecule_assignRingFamiliesWithParams: (a: number, b: any) => [numb
 export const molecule_assignRings: (a: number) => [number, number];
 export const molecule_assignValence: (a: number) => [number, number];
 export const molecule_assignValenceWithParams: (a: number, b: number) => [number, number];
+export const molecule_atomProperty: (a: number, b: any, c: number, d: number) => [number, number, number];
 export const molecule_atomPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
 export const molecule_atomicNumbers: (a: number) => [number, number];
 export const molecule_bondPropertyString: (a: number, b: any, c: number, d: number) => [number, number, number];
@@ -254,6 +255,7 @@ export const molecule_distanceMatrix3d: (a: number) => [number, number, number];
 export const molecule_distanceMatrix3dWithParams: (a: number, b: any) => [number, number, number];
 export const molecule_distanceMatrixWithParams: (a: number, b: any) => [number, number, number];
 export const molecule_findChiralCenters: (a: number, b: any) => [number, number, number];
+export const molecule_fragments: (a: number) => [number, number, number, number];
 export const molecule_fromMol: (a: number, b: number) => [number, number, number];
 export const molecule_fromMol2: (a: number, b: number) => [number, number, number];
 export const molecule_fromMol2WithParams: (a: number, b: number, c: any) => [number, number, number];
@@ -266,6 +268,7 @@ export const molecule_fromSmilesWithSanitize: (a: number, b: number, c: any) =>
 export const molecule_fromXyzBlock: (a: number, b: number) => [number, number, number];
 export const molecule_kekulizeBonds: (a: number) => [number, number];
 export const molecule_kekulizeBondsWithParams: (a: number, b: any) => [number, number];
+export const molecule_largestFragment: (a: number) => [number, number, number];
 export const molecule_nameOrEmpty: (a: number) => [number, number, number, number];
 export const molecule_new: () => number;
 export const molecule_numAtoms: (a: number) => number;
@@ -288,6 +291,7 @@ export const molecule_sanitizeWithParams_: (a: number, b: any) => [number, numbe
 export const molecule_sanitize_: (a: number) => [number, number];
 export const molecule_sdfDataFieldNames: (a: number) => [number, number, number, number];
 export const molecule_sdfDataFieldOrEmpty: (a: number, b: number, c: number) => [number, number, number, number];
+export const molecule_setAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number];
 export const molecule_toMol: (a: number) => [number, number, number, number];
 export const molecule_toMolWithParams: (a: number, b: any) => [number, number, number, number];
 export const molecule_toSdf: (a: number) => [number, number, number, number];
@@ -307,6 +311,7 @@ export const molecule_withAssignedRingFamiliesWithParams: (a: number, b: any) =>
 export const molecule_withAssignedRings: (a: number) => [number, number, number];
 export const molecule_withAssignedValence: (a: number) => [number, number, number];
 export const molecule_withAssignedValenceWithParams: (a: number, b: number) => [number, number, number];
+export const molecule_withAtomProperty: (a: number, b: any, c: number, d: number, e: any) => [number, number, number];
 export const molecule_withHydrogens: (a: number) => [number, number, number];
 export const molecule_withHydrogensWithParams: (a: number, b: any) => [number, number, number];
 export const molecule_withKekulizedBonds: (a: number) => [number, number, number];
@@ -627,26 +632,26 @@ export const xyzwriteerror_message: (a: number) => [number, number];
 export const xyzwriteparams_conformerId: (a: number) => any;
 export const xyzwriteparams_new: (a: any, b: any) => [number, number, number];
 export const xyzwriteparams_precision: (a: number) => number;
-export const wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h0098ef223ed572d9_489: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h090d8c23118f66ef: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_463: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h1845ce5ce3724183_513: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h1e9a6cd30dcd31b2: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_497: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h2548b8cd4d22d1cc_534: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h468156bc7fca1e00: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h5040c8a4b9a53d5d: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h5581282dfa13cc36: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h6d734e71dc298b28: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h904e6b75a2a624f2: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__h986cdc9ac71868cc: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__hc5936bb1ae5b6036: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__hca2f2ad0b0d15bd7: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd: (a: number, b: number, c: number) => void;
-export const wasm_bindgen__convert__closures________invoke__hdffa08aea87321dd_498: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h04931c98de5bb4b8_500: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_501: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h1bdbcc61cf6ef43e_537: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h1e795c02040be4d9: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h2dc50941bd9dd382: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_466: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h32fcfe7ce9a11c97_516: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h35ed08fc0e09cf0f: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h44a1ac3c6c7f377f: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h58df60c43cb8090a: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h7af4bb59875499ea: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h7bcecd5ce3513945: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h83d54f283484690d: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__h83d54f283484690d_492: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__hc6e5abbe53738aa0: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__hed5968fb86fca04f: (a: number, b: number, c: number) => void;
+export const wasm_bindgen__convert__closures________invoke__hff4db74bfa8a94b6: (a: number, b: number, c: number) => void;
 export const __wbindgen_malloc: (a: number, b: number) => number;
 export const __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
 export const __wbindgen_exn_store: (a: number) => void;