@kent-tokyo/chematic 0.22.0 → 0.24.0

package/chematic_wasm.d.ts

@@ -1321,6 +1321,25 @@ export function maxmin_picks_ecfp4_json(smiles_json: string, n: number): string;
  */
 export function mcs_smiles_json(smiles_json: string): string;
 
+/**
+ * Full `McsConfig` + `McsOutcome`-aware MCS search.
+ *
+ * `smiles_json` — JSON array of at least 2 SMILES strings.
+ * `config_json` — a JSON object with any subset of `McsConfig`'s fields
+ * (camelCase keys, all optional, defaulting to `McsConfig::default()`):
+ * `matchBonds`, `minAtoms`, `timeoutMs`, `ringMatchesRingOnly`,
+ * `completeRingsOnly`, `atomCompare` (`"elements"` | `"any_heavy_atom"` |
+ * `"any"`), `bondCompare` (`"order_or_aromatic"` | `"any"`),
+ * `matchChiralTag`, `matchCharge`, `matchIsotope`, `maximizeBonds`.
+ *
+ * Returns a JSON object `{"smiles": string|null, "wasTimedOut": bool}` --
+ * `smiles` is `null` when there is no common substructure; `wasTimedOut` is
+ * `true` if `timeoutMs` was reached before the search finished exhaustively
+ * (the returned `smiles`, if any, is then the best result found so far, not
+ * proven optimal).
+ */
+export function mcs_smiles_json_with_config(smiles_json: string, config_json: string): string;
+
 /**
  * MCS with ring-awareness constraints.
  *
@@ -2323,6 +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.
  *
@@ -2627,6 +2654,7 @@ export interface InitOutput {
     readonly match_smarts_smiles: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly maxmin_picks_ecfp4_json: (a: number, b: number, c: number) => [number, number, number, number];
     readonly mcs_smiles_json: (a: number, b: number) => [number, number, number, number];
+    readonly mcs_smiles_json_with_config: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly mcs_smiles_json_with_ring_config: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly mhfp_hashes_json: (a: number) => [number, number];
     readonly mhfplshhandle_add_smiles: (a: number, b: number, c: number) => [number, number, number];
@@ -2813,6 +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

@@ -3179,6 +3179,49 @@ export function mcs_smiles_json(smiles_json) {
     }
 }
 
+/**
+ * Full `McsConfig` + `McsOutcome`-aware MCS search.
+ *
+ * `smiles_json` — JSON array of at least 2 SMILES strings.
+ * `config_json` — a JSON object with any subset of `McsConfig`'s fields
+ * (camelCase keys, all optional, defaulting to `McsConfig::default()`):
+ * `matchBonds`, `minAtoms`, `timeoutMs`, `ringMatchesRingOnly`,
+ * `completeRingsOnly`, `atomCompare` (`"elements"` | `"any_heavy_atom"` |
+ * `"any"`), `bondCompare` (`"order_or_aromatic"` | `"any"`),
+ * `matchChiralTag`, `matchCharge`, `matchIsotope`, `maximizeBonds`.
+ *
+ * Returns a JSON object `{"smiles": string|null, "wasTimedOut": bool}` --
+ * `smiles` is `null` when there is no common substructure; `wasTimedOut` is
+ * `true` if `timeoutMs` was reached before the search finished exhaustively
+ * (the returned `smiles`, if any, is then the best result found so far, not
+ * proven optimal).
+ * @param {string} smiles_json
+ * @param {string} config_json
+ * @returns {string}
+ */
+export function mcs_smiles_json_with_config(smiles_json, config_json) {
+    let deferred4_0;
+    let deferred4_1;
+    try {
+        const ptr0 = passStringToWasm0(smiles_json, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(config_json, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ret = wasm.mcs_smiles_json_with_config(ptr0, len0, ptr1, len1);
+        var ptr3 = ret[0];
+        var len3 = ret[1];
+        if (ret[3]) {
+            ptr3 = 0; len3 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred4_0 = ptr3;
+        deferred4_1 = len3;
+        return getStringFromWasm0(ptr3, len3);
+    } finally {
+        wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
+    }
+}
+
 /**
  * MCS with ring-awareness constraints.
  *
@@ -5867,6 +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": "0.22.0",
+  "version": "0.24.0",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",