@kent-tokyo/chematic 0.7.0 → 0.8.1

package/chematic_wasm.d.ts

@@ -1612,6 +1612,32 @@ export function rdkit_ecfp_config_detail_json(mol: MolHandle, radius: number, nb
  */
 export function remove_hydrogens(mol: MolHandle): MolHandle;
 
+/**
+ * Single-step retrosynthetic disconnection (issue #91).
+ *
+ * Thin wrapper around [`chematic_rxn::retro::retro_disconnect`] -- applies
+ * the same built-in 60-template SMIRKS library and returns identical
+ * disconnections (same templates, same precursor sets, same ordering:
+ * fewest precursors first) as the Rust and Python (`Mol.retro_disconnect()`)
+ * APIs. This function changes nothing about the underlying algorithm; it
+ * only serializes the result to JSON.
+ *
+ * `max_results` -- cap on returned disconnections (0 = unlimited).
+ *
+ * `reaction_class` -- filter to a single reaction class, or `""` for all
+ * classes. Valid values: `"AmideBond"`, `"Ester"`, `"Ether"`, `"CNBond"`,
+ * `"CCBond"`, `"CSBond"`, `"Other"`. An unrecognized non-empty value is a
+ * JS error (not silently ignored).
+ *
+ * JSON schema: array of
+ * `{"template":str,"reaction_class":str,"precursors":[str,...],"sa_scores":[number,...],"max_sa_score":number}`
+ * -- same field names as the Python binding's dict output. Returns `[]`
+ * when no template matches the molecule (e.g. it has no disconnectable
+ * bond the template library recognizes) -- a valid, non-error result,
+ * distinct from the `reaction_class` validation error above.
+ */
+export function retro_disconnect_json(mol: MolHandle, max_results: number, reaction_class: string): string;
+
 /**
  * Decompose a set of molecules against a core SMARTS, returning R-group SMILES.
  *
@@ -2217,6 +2243,7 @@ export interface InitOutput {
     readonly rdkit_ecfp_config_bitvec: (a: number, b: number, c: number) => [number, number, number, number];
     readonly rdkit_ecfp_config_detail_json: (a: number, b: number, c: number) => [number, number, number, number];
     readonly remove_hydrogens: (a: number) => number;
+    readonly retro_disconnect_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly rgroup_decompose_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly ring_families_json: (a: number) => [number, number, number, number];
     readonly run_reactants: (a: number, b: number, c: number, d: number) => [number, number, number, number];

package/chematic_wasm.js

@@ -4058,6 +4058,56 @@ export function remove_hydrogens(mol) {
     return MolHandle.__wrap(ret);
 }
 
+/**
+ * Single-step retrosynthetic disconnection (issue #91).
+ *
+ * Thin wrapper around [`chematic_rxn::retro::retro_disconnect`] -- applies
+ * the same built-in 60-template SMIRKS library and returns identical
+ * disconnections (same templates, same precursor sets, same ordering:
+ * fewest precursors first) as the Rust and Python (`Mol.retro_disconnect()`)
+ * APIs. This function changes nothing about the underlying algorithm; it
+ * only serializes the result to JSON.
+ *
+ * `max_results` -- cap on returned disconnections (0 = unlimited).
+ *
+ * `reaction_class` -- filter to a single reaction class, or `""` for all
+ * classes. Valid values: `"AmideBond"`, `"Ester"`, `"Ether"`, `"CNBond"`,
+ * `"CCBond"`, `"CSBond"`, `"Other"`. An unrecognized non-empty value is a
+ * JS error (not silently ignored).
+ *
+ * JSON schema: array of
+ * `{"template":str,"reaction_class":str,"precursors":[str,...],"sa_scores":[number,...],"max_sa_score":number}`
+ * -- same field names as the Python binding's dict output. Returns `[]`
+ * when no template matches the molecule (e.g. it has no disconnectable
+ * bond the template library recognizes) -- a valid, non-error result,
+ * distinct from the `reaction_class` validation error above.
+ * @param {MolHandle} mol
+ * @param {number} max_results
+ * @param {string} reaction_class
+ * @returns {string}
+ */
+export function retro_disconnect_json(mol, max_results, reaction_class) {
+    let deferred3_0;
+    let deferred3_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ptr0 = passStringToWasm0(reaction_class, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.retro_disconnect_json(mol.__wbg_ptr, max_results, ptr0, len0);
+        var ptr2 = ret[0];
+        var len2 = ret[1];
+        if (ret[3]) {
+            ptr2 = 0; len2 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred3_0 = ptr2;
+        deferred3_1 = len2;
+        return getStringFromWasm0(ptr2, len2);
+    } finally {
+        wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
+    }
+}
+
 /**
  * Decompose a set of molecules against a core SMARTS, returning R-group SMILES.
  *

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": "0.7.0",
+  "version": "0.8.1",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",