@cosmol-studio/cosmolkit 0.5.0-rc.13 → 0.5.0-rc.15

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "@cosmol-studio/cosmolkit",
-  "version": "0.5.0-rc.13",
+  "version": "0.5.0-rc.15",
   "description": "WebAssembly bindings for COSMolKit",
   "type": "module",
   "main": "wasm_wasm.js",

package/wasm_wasm.d.ts

@@ -1598,8 +1598,8 @@ export class CxSmilesFields {
     bits(): number;
     contains(other: CxSmilesFields): boolean;
     or(other: CxSmilesFields): CxSmilesFields;
-    static readonly ALL: CxSmilesFields;
     static readonly ALL_BUT_COORDS: CxSmilesFields;
+    static readonly ALL: CxSmilesFields;
     static readonly ATOM_LABELS: CxSmilesFields;
     static readonly ATOM_PROPS: CxSmilesFields;
     static readonly BOND_ATROPISOMER: CxSmilesFields;
@@ -2259,10 +2259,10 @@ export class Molecule {
     alignmentTransformTo(reference: Molecule): AlignmentResult;
     allConformerBestRmsdsWithParams(params: AllConformerRmsdParameters): ConformerRmsd[];
     allConformerBestRmsds(): ConformerRmsd[];
-    applyReactionWithParams(reaction: Reaction, params: ReactionApplyParams): ReactionApplyResult;
     applyReactionWithParams_(reaction: Reaction, params: ReactionApplyParams): boolean;
-    applyReaction(reaction: Reaction): ReactionApplyResult;
+    applyReactionWithParams(reaction: Reaction, params: ReactionApplyParams): ReactionApplyResult;
     applyReaction_(reaction: Reaction): boolean;
+    applyReaction(reaction: Reaction): ReactionApplyResult;
     assignAromaticityWithParams(params: AromaticityParams): void;
     assignAromaticity(): void;
     assignRadicals(): void;
@@ -2477,10 +2477,10 @@ export class Molecule {
     static readXyz(text: string): Molecule;
     removeHydrogensWithParams(params: RemoveHsParams): void;
     removeHydrogens(): void;
-    sanitizeWithParams(params: SanitizeParams): Molecule;
     sanitizeWithParams_(params: SanitizeParams): void;
-    sanitize(): Molecule;
+    sanitizeWithParams(params: SanitizeParams): Molecule;
     sanitize_(): void;
+    sanitize(): Molecule;
     /**
      * Returns SDF data-field names in their source order, including duplicates.
      */
@@ -3134,6 +3134,7 @@ export class Reaction {
     productTemplates(): QueryGraph[];
     reactantTemplate(index: number): QueryGraph;
     reactantTemplates(): QueryGraph[];
+    run(reactants: Molecule[], params: ReactionRunParams): Molecule[][];
     toCxSmirksWithParams(params: ReactionWriteParams): string;
     toCxSmirks(): string;
     toSmirksWithParams(params: ReactionWriteParams): string;
@@ -3992,10 +3993,10 @@ 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;
@@ -6907,6 +6908,7 @@ export interface InitOutput {
     readonly reaction_productTemplates: (a: number) => any;
     readonly reaction_reactantTemplate: (a: number, b: any) => [number, number, number];
     readonly reaction_reactantTemplates: (a: number) => any;
+    readonly reaction_run: (a: number, b: any, c: number) => [number, number, number];
     readonly reaction_toCxSmirks: (a: number) => [number, number, number, number];
     readonly reaction_toCxSmirksWithParams: (a: number, b: number) => [number, number, number, number];
     readonly reaction_toSmirks: (a: number) => [number, number, number, number];
@@ -7559,47 +7561,47 @@ 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__h03aa1ec1b793cd5e: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h0ded02d0c81847a0: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h16781d743d5b4628: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h21992375bd7053e8: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h21d61f96e68638ba: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h3030cc9f2024e212: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h3462a9af46fd0dc2: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h36d47bf2a8580848: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h371beb368042bb0e: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h3a8ad690a5c61a96: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h3d4793b24469c6dc: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4b3c3053d3dc21ae: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h4b77410c2e2b450f: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h524599170c414846: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h56ba63707f545321: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h5862e050857438fc: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h64234f84363ee7f3: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h675c833754888425: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h6b69d78794e44f34: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h7959837526c813bc: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h7c655525ba39a6b4: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h7c66aa12c304d0fd: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h811e01c56325b0cc: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h81cf26c55c271b08: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h89d6cf6eec327363: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h9e02d65523c643a8: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__h9fee774c0f3eaab7: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__ha078515325bee680: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__ha3a3e6c121736fb9: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__ha43efc5ff305bb3e: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__ha8be0ba0e3f284a5: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__ha9aeb232acdc52fb: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb0db9e2fa278411e: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb2a94970e3cf95f9: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb567451616afde1b: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb6d2387dd05f3636: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hb86eb7fe394b9636: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hd1573f3400f9ba4f: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hea96f844c266a06f: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__heea15af25ff787de: (a: number, b: number, c: number) => void;
-    readonly wasm_bindgen__convert__closures________invoke__hf848b74b5c374319: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h0a3d813c94479d79: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h10009cbe874cc054: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2039198160415139: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h23912e2a36009dda: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2b5746dc937ea1e7: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h2fb4ee959093db0e: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h32243a4a2f90a0ce: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h367af2fdb7f56010: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h3f67b85955423e07: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h47b3334b6e3df505: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h4e550bbc3d73ad4d: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h526b0a2e8c5845e7: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h52d4cdbf1ba040f3: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h560b5b3827092a3c: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h591c09dae717e259: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h5eedc4df706d84d5: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h654dd6089c888c55: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h6879f86fefd162c8: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h69545063a95e4af6: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h7ac2947d06a655aa: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h7d1af8809cbb4b00: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h82911267cfaa95be: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h86b3174bfdc8cce1: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h8dfeda6687d383f3: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h90530e29e9958a7a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h9218ce8eefd4ee03: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h9427151d3b6db27c: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h966a004185f1d619: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__h9f4a9e1e09accea7: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__ha979b24e4437645b: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__habd5fb968e18e80b: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hb03bb85fa64de37f: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hb08f7d1d6ce1328e: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hb8db0f1b48708b2a: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hbcb735ea11f73408: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hcb4a2ed2a9d8cac7: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hd3a22649447451f8: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hdf577add851f8115: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hf9fe4edff6ec1100: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hfc9e4c31da356fa1: (a: number, b: number, c: number) => void;
+    readonly wasm_bindgen__convert__closures________invoke__hfcd0a7b299f0e234: (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;