@kent-tokyo/chematic 0.18.0 → 0.19.0

package/chematic_wasm.d.ts

@@ -593,6 +593,15 @@ export function canonical_tautomer_with_blocked_atoms_json(mol: MolHandle, block
  */
 export function cdxml_to_smiles_json(cdxml: string): string;
 
+/**
+ * The `chematic-wasm` crate version (matches the workspace release version).
+ *
+ * Lets callers (e.g. the browser playground demo) display the running
+ * version without hardcoding it — `demo/index.html` previously had a
+ * static version string that silently went stale across releases.
+ */
+export function chematic_version(): string;
+
 /**
  * CIP stereo assignments via the accurate hierarchical-digraph engine, as a JSON
  * array of `{atomIdx, cipCode}` objects -- same shape as [`cip_assignments_json`],
@@ -1349,8 +1358,13 @@ export function minimize_mmff94_lbfgs_json(mol: MolHandle, max_iter: number): st
  * `coords_json` — JSON array of `[x,y,z]` arrays (Å), one per atom.
  * `max_iter` — maximum iterations (0 = default 500).
  *
- * Returns JSON: `{"coords":[[x,y,z],...], "energy":float, "iterations":int, "converged":bool}`
- * or `{"error":"<msg>"}` on failure.
+ * Returns JSON: `{"coords":[[x,y,z],...], "energy":float, "iterations":int, "converged":bool, "sound":bool}`
+ * or `{"error":"<msg>"}` on failure. `sound` is all-finite coordinates and
+ * no bond stretched past a sane covalent-bond length — independent of
+ * `converged`, since steepest descent often reports `converged:false` on
+ * geometries that are perfectly fine but simply haven't hit the tight
+ * RMS-gradient threshold yet. Check `sound`, not just `converged`, before
+ * trusting a result.
  */
 export function minimize_uff_json(smiles: string, coords_json: string, max_iter: number): string;
 
@@ -2480,6 +2494,7 @@ export interface InitOutput {
     readonly canonical_tautomer: (a: number) => number;
     readonly canonical_tautomer_with_blocked_atoms_json: (a: number, b: number, c: number) => [number, number];
     readonly cdxml_to_smiles_json: (a: number, b: number) => [number, number, number, number];
+    readonly chematic_version: () => [number, number];
     readonly cip_assignments_accurate_json: (a: number) => [number, number];
     readonly cip_assignments_json: (a: number) => [number, number];
     readonly cip_unresolved_json: (a: number) => [number, number];

package/chematic_wasm.js

@@ -1398,6 +1398,27 @@ export function cdxml_to_smiles_json(cdxml) {
     }
 }
 
+/**
+ * The `chematic-wasm` crate version (matches the workspace release version).
+ *
+ * Lets callers (e.g. the browser playground demo) display the running
+ * version without hardcoding it — `demo/index.html` previously had a
+ * static version string that silently went stale across releases.
+ * @returns {string}
+ */
+export function chematic_version() {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        const ret = wasm.chematic_version();
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
 /**
  * CIP stereo assignments via the accurate hierarchical-digraph engine, as a JSON
  * array of `{atomIdx, cipCode}` objects -- same shape as [`cip_assignments_json`],
@@ -3259,8 +3280,13 @@ export function minimize_mmff94_lbfgs_json(mol, max_iter) {
  * `coords_json` — JSON array of `[x,y,z]` arrays (Å), one per atom.
  * `max_iter` — maximum iterations (0 = default 500).
  *
- * Returns JSON: `{"coords":[[x,y,z],...], "energy":float, "iterations":int, "converged":bool}`
- * or `{"error":"<msg>"}` on failure.
+ * Returns JSON: `{"coords":[[x,y,z],...], "energy":float, "iterations":int, "converged":bool, "sound":bool}`
+ * or `{"error":"<msg>"}` on failure. `sound` is all-finite coordinates and
+ * no bond stretched past a sane covalent-bond length — independent of
+ * `converged`, since steepest descent often reports `converged:false` on
+ * geometries that are perfectly fine but simply haven't hit the tight
+ * RMS-gradient threshold yet. Check `sound`, not just `converged`, before
+ * trusting a result.
  * @param {string} smiles
  * @param {string} coords_json
  * @param {number} max_iter

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": "0.18.0",
+  "version": "0.19.0",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",