@kent-tokyo/chematic 1.0.30 → 1.0.32

package/README.md

@@ -4,7 +4,7 @@ WebAssembly bindings for [chematic](https://github.com/kent-tokyo/chematic), a p
 
 Published to npm as [`@kent-tokyo/chematic`](https://www.npmjs.com/package/@kent-tokyo/chematic).
 
-The current workspace line is 1.0.30. The binding keeps bounded parsing,
+The current workspace line is 1.0.32. The binding keeps bounded parsing,
 typed failures, and opt-in `embed_pipeline_v2_json`; 3D/MMFF94 behavior remains
 Experimental and is not a claim of full RDKit parity.
 

package/chematic_wasm.d.ts

@@ -2454,6 +2454,25 @@ export function roundtrip_mol_v3000_block(block: string): string;
  */
 export function run_reactants(smirks: string, reactants_smiles: string): string;
 
+/**
+ * Apply a SMIRKS template with explicit outcome accounting as a JSON string.
+ *
+ * `reactants_smiles` is pipe-separated, as for [`run_reactants`]. With
+ * `rdkit_compat = true`, tetrahedral reactant-side `@`/`@@` templates that
+ * differ from pinned RDKit 2026.03.6 return `typed_unsupported` and a stable
+ * reason code instead of an apparently compatible product. Native semantics
+ * and the existing [`run_reactants`] API are unchanged. Product graph/origin/
+ * template-map parity remains a separate oracle gate. Source indices and
+ * product-template map labels are returned alongside the product SMILES;
+ * their atom positions match the canonical SMILES parse order.
+ *
+ * The JSON fields mirror Python's `run_smirks_checked`: `status`, `reason`,
+ * `detail`, `products`, `accepted_matches`, `applied_products`,
+ * `valence_rejected_matches`, and `truncated_matches`, plus `profile`,
+ * `product_atom_sources`, and `product_template_maps`.
+ */
+export function run_reactants_checked(smirks: string, reactants_smiles: string, rdkit_compat: boolean): string;
+
 /**
  * Parse an MDL RXN V2000 file into the typed reaction-document JSON
  * contract shared with the Rust and Python bindings.
@@ -3322,6 +3341,7 @@ export interface InitOutput {
     readonly ring_families_json: (a: number) => [number, number, number, number];
     readonly roundtrip_mol_v3000_block: (a: number, b: number) => [number, number, number, number];
     readonly run_reactants: (a: number, b: number, c: number, d: number) => [number, number, number, number];
+    readonly run_reactants_checked: (a: number, b: number, c: number, d: number, e: number) => [number, number];
     readonly rxn_document_from_rxn: (a: number, b: number) => [number, number, number, number];
     readonly rxn_document_to_rxn: (a: number, b: number) => [number, number, number, number];
     readonly sa_score: (a: number) => number;

package/chematic_wasm.js

@@ -6311,6 +6311,44 @@ export function run_reactants(smirks, reactants_smiles) {
     }
 }
 
+/**
+ * Apply a SMIRKS template with explicit outcome accounting as a JSON string.
+ *
+ * `reactants_smiles` is pipe-separated, as for [`run_reactants`]. With
+ * `rdkit_compat = true`, tetrahedral reactant-side `@`/`@@` templates that
+ * differ from pinned RDKit 2026.03.6 return `typed_unsupported` and a stable
+ * reason code instead of an apparently compatible product. Native semantics
+ * and the existing [`run_reactants`] API are unchanged. Product graph/origin/
+ * template-map parity remains a separate oracle gate. Source indices and
+ * product-template map labels are returned alongside the product SMILES;
+ * their atom positions match the canonical SMILES parse order.
+ *
+ * The JSON fields mirror Python's `run_smirks_checked`: `status`, `reason`,
+ * `detail`, `products`, `accepted_matches`, `applied_products`,
+ * `valence_rejected_matches`, and `truncated_matches`, plus `profile`,
+ * `product_atom_sources`, and `product_template_maps`.
+ * @param {string} smirks
+ * @param {string} reactants_smiles
+ * @param {boolean} rdkit_compat
+ * @returns {string}
+ */
+export function run_reactants_checked(smirks, reactants_smiles, rdkit_compat) {
+    let deferred3_0;
+    let deferred3_1;
+    try {
+        const ptr0 = passStringToWasm0(smirks, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(reactants_smiles, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ret = wasm.run_reactants_checked(ptr0, len0, ptr1, len1, rdkit_compat);
+        deferred3_0 = ret[0];
+        deferred3_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
+    }
+}
+
 /**
  * Parse an MDL RXN V2000 file into the typed reaction-document JSON
  * contract shared with the Rust and Python bindings.

package/package.json

@@ -5,7 +5,7 @@
     "Kentaro Tanabe (kent-tokyo) <kent-tokyo@users.noreply.github.com>"
   ],
   "description": "WebAssembly bindings for chematic — use chematic from JavaScript/TypeScript",
-  "version": "1.0.30",
+  "version": "1.0.32",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",