@kent-tokyo/chematic 1.0.37 → 1.0.38

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 1.0.37. The binding keeps bounded parsing,
+The current workspace line is 1.0.38. 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

@@ -430,6 +430,14 @@ export class MolHandle {
      * χ₀ = Σ 1/√(d_i × d_j) over all bonds, where d is heavy-atom degree.
      */
     randic_index(): number;
+    /**
+     * Canonical SMILES exactly as RDKit 2026.03.1 writes it
+     * (`Chem.MolToSmiles(Chem.MolFromSmiles(s))` for a molecule parsed
+     * from the SMILES `s`). Throws instead of returning a string for
+     * inputs the RDKit port does not model or that RDKit's sanitization
+     * rejects; `canonical_smiles` is unchanged.
+     */
+    rdkit_smiles(): string;
     /**
      * Returns `true` if the molecule passes the REOS (Rapid Elimination Of Swill) filter.
      */
@@ -3321,6 +3329,7 @@ export interface InitOutput {
     readonly molhandle_potential_stereocenter_indices: (a: number) => [number, number];
     readonly molhandle_qed: (a: number) => number;
     readonly molhandle_randic_index: (a: number) => number;
+    readonly molhandle_rdkit_smiles: (a: number) => [number, number, number, number];
     readonly molhandle_reos_passes: (a: number) => number;
     readonly molhandle_ring_count: (a: number) => number;
     readonly molhandle_rotatable_bond_count: (a: number) => number;

package/chematic_wasm.js

@@ -1008,6 +1008,32 @@ export class MolHandle {
         const ret = wasm.molhandle_randic_index(this.__wbg_ptr);
         return ret;
     }
+    /**
+     * Canonical SMILES exactly as RDKit 2026.03.1 writes it
+     * (`Chem.MolToSmiles(Chem.MolFromSmiles(s))` for a molecule parsed
+     * from the SMILES `s`). Throws instead of returning a string for
+     * inputs the RDKit port does not model or that RDKit's sanitization
+     * rejects; `canonical_smiles` is unchanged.
+     * @returns {string}
+     */
+    rdkit_smiles() {
+        let deferred2_0;
+        let deferred2_1;
+        try {
+            const ret = wasm.molhandle_rdkit_smiles(this.__wbg_ptr);
+            var ptr1 = ret[0];
+            var len1 = ret[1];
+            if (ret[3]) {
+                ptr1 = 0; len1 = 0;
+                throw takeFromExternrefTable0(ret[2]);
+            }
+            deferred2_0 = ptr1;
+            deferred2_1 = len1;
+            return getStringFromWasm0(ptr1, len1);
+        } finally {
+            wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+        }
+    }
     /**
      * Returns `true` if the molecule passes the REOS (Rapid Elimination Of Swill) filter.
      * @returns {boolean}

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": "1.0.37",
+  "version": "1.0.38",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",