@kent-tokyo/chematic 0.30.0 → 0.31.0

package/chematic_wasm.d.ts

@@ -593,6 +593,11 @@ export function canonical_tautomer_with_blocked_atoms_json(mol: MolHandle, block
  */
 export function cdxml_to_smiles_json(cdxml: string): string;
 
+/**
+ * Compute the charge Parent and return a status-shaped JSON result.
+ */
+export function charge_parent_json(mol: MolHandle): string;
+
 /**
  * The `chematic-wasm` crate version (matches the workspace release version).
  *
@@ -944,6 +949,11 @@ export function fcfp6_bitvec(mol: MolHandle): Uint8Array;
  */
 export function find_reaction_center_json(reaction_smiles: string): string;
 
+/**
+ * Compute the fragment Parent and return a status-shaped JSON result.
+ */
+export function fragment_parent_json(mol: MolHandle): string;
+
 /**
  * Gasteiger-Marsili PEOE partial charges as a JSON array of f64.
  */
@@ -1158,6 +1168,11 @@ export function invert_stereocenter_at(mol: MolHandle, atom_idx: number): MolHan
  */
 export function is_valid_smiles(s: string): boolean;
 
+/**
+ * Compute the isotope Parent and return a status-shaped JSON result.
+ */
+export function isotope_parent_json(mol: MolHandle): string;
+
 /**
  * Per-atom Labute approximate surface area contributions as a JSON array of f64.
  *
@@ -2290,6 +2305,16 @@ export function standardize_smiles_report_json(smiles: string, largest_fragment_
 
 export function start(): void;
 
+/**
+ * Compute the stereo Parent and return a status-shaped JSON result.
+ */
+export function stereo_parent_json(mol: MolHandle): string;
+
+/**
+ * Compute the composed Super Parent with explicit resource limits.
+ */
+export function super_parent_json(mol: MolHandle, max_transforms: number, max_tautomers: number, timeout_ms?: bigint | null): string;
+
 /**
  * Tanimoto similarity between two molecules using AtomPair fingerprints.
  */
@@ -2570,6 +2595,7 @@ export interface InitOutput {
     readonly canonical_tautomer: (a: number) => number;
     readonly canonical_tautomer_with_blocked_atoms_json: (a: number, b: number, c: number) => [number, number];
     readonly cdxml_to_smiles_json: (a: number, b: number) => [number, number, number, number];
+    readonly charge_parent_json: (a: number) => [number, number];
     readonly chematic_version: () => [number, number];
     readonly cip_assignments_accurate_json: (a: number) => [number, number];
     readonly cip_assignments_json: (a: number) => [number, number];
@@ -2629,6 +2655,7 @@ export interface InitOutput {
     readonly fcfp4_bitvec: (a: number) => [number, number];
     readonly fcfp6_bitvec: (a: number) => [number, number];
     readonly find_reaction_center_json: (a: number, b: number) => [number, number];
+    readonly fragment_parent_json: (a: number) => [number, number];
     readonly gasteiger_charges_json: (a: number) => [number, number];
     readonly generate_3d_coords_json: (a: number) => [number, number];
     readonly generate_3d_etkdg_coords_json: (a: number) => [number, number];
@@ -2652,6 +2679,7 @@ export interface InitOutput {
     readonly inchikey_from_smiles: (a: number, b: number) => [number, number];
     readonly invert_stereocenter_at: (a: number, b: number) => [number, number, number];
     readonly is_valid_smiles: (a: number, b: number) => number;
+    readonly isotope_parent_json: (a: number) => [number, number];
     readonly labute_asa_per_atom_json: (a: number) => [number, number];
     readonly lammps_data_to_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly lammps_dump_cartesian_positions_f64: (a: number, b: number) => [number, number, number];
@@ -2843,6 +2871,8 @@ export interface InitOutput {
     readonly sssr_rings_json: (a: number) => [number, number];
     readonly standardize_smiles: (a: number, b: number) => [number, number];
     readonly standardize_smiles_report_json: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number];
+    readonly stereo_parent_json: (a: number) => [number, number];
+    readonly super_parent_json: (a: number, b: number, c: number, d: number, e: bigint) => [number, number];
     readonly tanimoto_atom_pair: (a: number, b: number) => number;
     readonly tanimoto_ecfp4: (a: number, b: number) => number;
     readonly tanimoto_ecfp6: (a: number, b: number) => number;

package/chematic_wasm.js

@@ -1398,6 +1398,25 @@ export function cdxml_to_smiles_json(cdxml) {
     }
 }
 
+/**
+ * Compute the charge Parent and return a status-shaped JSON result.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function charge_parent_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.charge_parent_json(mol.__wbg_ptr);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
 /**
  * The `chematic-wasm` crate version (matches the workspace release version).
  *
@@ -2268,6 +2287,25 @@ export function find_reaction_center_json(reaction_smiles) {
     }
 }
 
+/**
+ * Compute the fragment Parent and return a status-shaped JSON result.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function fragment_parent_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.fragment_parent_json(mol.__wbg_ptr);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
 /**
  * Gasteiger-Marsili PEOE partial charges as a JSON array of f64.
  * @param {MolHandle} mol
@@ -2800,6 +2838,25 @@ export function is_valid_smiles(s) {
     return ret !== 0;
 }
 
+/**
+ * Compute the isotope Parent and return a status-shaped JSON result.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function isotope_parent_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.isotope_parent_json(mol.__wbg_ptr);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
 /**
  * Per-atom Labute approximate surface area contributions as a JSON array of f64.
  *
@@ -5785,6 +5842,47 @@ export function start() {
     wasm.start();
 }
 
+/**
+ * Compute the stereo Parent and return a status-shaped JSON result.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function stereo_parent_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.stereo_parent_json(mol.__wbg_ptr);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
+/**
+ * Compute the composed Super Parent with explicit resource limits.
+ * @param {MolHandle} mol
+ * @param {number} max_transforms
+ * @param {number} max_tautomers
+ * @param {bigint | null} [timeout_ms]
+ * @returns {string}
+ */
+export function super_parent_json(mol, max_transforms, max_tautomers, timeout_ms) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.super_parent_json(mol.__wbg_ptr, max_transforms, max_tautomers, !isLikeNone(timeout_ms), isLikeNone(timeout_ms) ? BigInt(0) : timeout_ms);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
 /**
  * Tanimoto similarity between two molecules using AtomPair fingerprints.
  * @param {MolHandle} a

package/package.json

@@ -5,7 +5,7 @@
     "kent-tokyo <kent-tokyo@users.noreply.github.com>"
   ],
   "description": "WebAssembly bindings for chematic — use chematic from JavaScript/TypeScript",
-  "version": "0.30.0",
+  "version": "0.31.0",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",