@kent-tokyo/chematic 0.23.0 → 0.25.0

package/chematic_wasm.d.ts

@@ -2342,6 +2342,14 @@ export function tanimoto_topo_path(a: MolHandle, b: MolHandle): number;
  */
 export function tanimoto_torsion(a: MolHandle, b: MolHandle): number;
 
+/**
+ * Compute the tautomer parent with explicit resource limits.
+ * Returns `{"smiles":"...","status":"completed"}` (or a structured
+ * error) so callers can distinguish a definite result from a budget-limited
+ * one.
+ */
+export function tautomer_parent_json(mol: MolHandle, max_transforms: number, max_tautomers: number, timeout_ms?: bigint | null): string;
+
 /**
  * Serialise a `MolHandle` to a CML string with 2D coordinates.
  *
@@ -2833,6 +2841,7 @@ export interface InitOutput {
     readonly tanimoto_smiles: (a: number, b: number, c: number, d: number) => [number, number, number];
     readonly tanimoto_topo_path: (a: number, b: number) => number;
     readonly tanimoto_torsion: (a: number, b: number) => number;
+    readonly tautomer_parent_json: (a: number, b: number, c: number, d: number, e: bigint) => [number, number];
     readonly to_cml: (a: number) => [number, number];
     readonly to_extxyz_json: (a: number, b: number, c: number, d: number, e: number) => [number, number, number, number];
     readonly to_mol_block: (a: number) => [number, number];

package/chematic_wasm.js

@@ -5910,6 +5910,31 @@ export function tanimoto_torsion(a, b) {
     return ret;
 }
 
+/**
+ * Compute the tautomer parent with explicit resource limits.
+ * Returns `{"smiles":"...","status":"completed"}` (or a structured
+ * error) so callers can distinguish a definite result from a budget-limited
+ * one.
+ * @param {MolHandle} mol
+ * @param {number} max_transforms
+ * @param {number} max_tautomers
+ * @param {bigint | null} [timeout_ms]
+ * @returns {string}
+ */
+export function tautomer_parent_json(mol, max_transforms, max_tautomers, timeout_ms) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.tautomer_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);
+    }
+}
+
 /**
  * Serialise a `MolHandle` to a CML string with 2D coordinates.
  *

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": "0.23.0",
+  "version": "0.25.0",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",