@kent-tokyo/chematic 1.0.26 → 1.0.28

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 1.0.26. The binding keeps bounded parsing,
+The current workspace line is 1.0.28. 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

@@ -2852,6 +2852,16 @@ export function topo_path_bitvec(mol: MolHandle): Uint8Array;
  */
 export function torsion_bitvec(mol: MolHandle): Uint8Array;
 
+/**
+ * Scan the MMFF94 torsion energy for a bonded i-j-k-l atom sequence.
+ *
+ * Coordinates are generated internally; `MolHandle` stores molecular
+ * topology rather than a caller-owned conformer. Returns a JSON array of
+ * `{"angle": degrees, "energy": kcal_per_mol}` points, or
+ * `{"error":"..."}` for invalid scan parameters or force-field failures.
+ */
+export function torsion_scan_json(mol: MolHandle, atom_i: number, atom_j: number, atom_k: number, atom_l: number, steps: number): string;
+
 export function v3000_sgroups_json(block: string): string;
 
 /**
@@ -3367,6 +3377,7 @@ export interface InitOutput {
     readonly to_xyz: (a: number) => [number, number];
     readonly topo_path_bitvec: (a: number) => [number, number];
     readonly torsion_bitvec: (a: number) => [number, number];
+    readonly torsion_scan_json: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number];
     readonly v3000_sgroups_json: (a: number, b: number) => [number, number, number, number];
     readonly validate_nmr_spectrum_json: (a: number, b: number) => [number, number];
     readonly virtual_screen_ecfp4_json: (a: number, b: number, c: number, d: number, e: number) => [number, number];

package/chematic_wasm.js

@@ -7530,6 +7530,35 @@ export function torsion_bitvec(mol) {
     return v1;
 }
 
+/**
+ * Scan the MMFF94 torsion energy for a bonded i-j-k-l atom sequence.
+ *
+ * Coordinates are generated internally; `MolHandle` stores molecular
+ * topology rather than a caller-owned conformer. Returns a JSON array of
+ * `{"angle": degrees, "energy": kcal_per_mol}` points, or
+ * `{"error":"..."}` for invalid scan parameters or force-field failures.
+ * @param {MolHandle} mol
+ * @param {number} atom_i
+ * @param {number} atom_j
+ * @param {number} atom_k
+ * @param {number} atom_l
+ * @param {number} steps
+ * @returns {string}
+ */
+export function torsion_scan_json(mol, atom_i, atom_j, atom_k, atom_l, steps) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.torsion_scan_json(mol.__wbg_ptr, atom_i, atom_j, atom_k, atom_l, steps);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
 /**
  * @param {string} block
  * @returns {string}

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": "1.0.26",
+  "version": "1.0.28",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",