@kent-tokyo/chematic 0.4.28 → 0.4.30

package/chematic_wasm.d.ts

@@ -593,6 +593,17 @@ export function canonical_tautomer_with_blocked_atoms_json(mol: MolHandle, block
  */
 export function cdxml_to_smiles_json(cdxml: string): string;
 
+/**
+ * CIP stereo assignments via the accurate hierarchical-digraph engine, as a JSON
+ * array of `{atomIdx, cipCode}` objects -- same shape as [`cip_assignments_json`],
+ * but merges the accurate engine's tetrahedral R/S (~99.6% oracle-stable agreement,
+ * see `docs/cip_accurate_rfc.md`) with legacy's E/Z and allene answers (the accurate
+ * engine computes neither). Atoms it can't resolve are omitted here -- see
+ * [`cip_unresolved_json`] -- never a silently-guessed label. Returns `"null"` on an
+ * internal engine error (budget-independent computations should not normally hit this).
+ */
+export function cip_assignments_accurate_json(mol: MolHandle): string;
+
 /**
  * CIP stereo assignments as a JSON array of `{atomIdx, cipCode}` objects.
  *
@@ -601,6 +612,15 @@ export function cdxml_to_smiles_json(cdxml: string): string;
  */
 export function cip_assignments_json(mol: MolHandle): string;
 
+/**
+ * Atoms the accurate CIP engine could not resolve a tetrahedral R/S for, as a JSON
+ * array of `{atomIdx, reason}` objects. `reason` is `"tied"` (a genuine CIP-rule tie,
+ * not a missing rule) or `"budgetExceeded"`. Always `[]` for the legacy engine (see
+ * [`cip_assignments_json`]) -- it never reports "I don't know". Returns `"null"` on
+ * an internal engine error.
+ */
+export function cip_unresolved_json(mol: MolHandle): string;
+
 /**
  * Compare multiple SMILES strings (up to 256 by default).
  * Accepts a delimiter-separated list (e.g., newline or comma).
@@ -1872,7 +1892,9 @@ 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 cip_assignments_accurate_json: (a: number) => [number, number];
     readonly cip_assignments_json: (a: number) => [number, number];
+    readonly cip_unresolved_json: (a: number) => [number, number];
     readonly compare_molecules_batch_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly compare_molecules_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly conformer_ensemble_json: (a: number, b: number, c: number) => [number, number];

package/chematic_wasm.js

@@ -1398,6 +1398,31 @@ export function cdxml_to_smiles_json(cdxml) {
     }
 }
 
+/**
+ * CIP stereo assignments via the accurate hierarchical-digraph engine, as a JSON
+ * array of `{atomIdx, cipCode}` objects -- same shape as [`cip_assignments_json`],
+ * but merges the accurate engine's tetrahedral R/S (~99.6% oracle-stable agreement,
+ * see `docs/cip_accurate_rfc.md`) with legacy's E/Z and allene answers (the accurate
+ * engine computes neither). Atoms it can't resolve are omitted here -- see
+ * [`cip_unresolved_json`] -- never a silently-guessed label. Returns `"null"` on an
+ * internal engine error (budget-independent computations should not normally hit this).
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function cip_assignments_accurate_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.cip_assignments_accurate_json(mol.__wbg_ptr);
+        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 as a JSON array of `{atomIdx, cipCode}` objects.
  *
@@ -1420,6 +1445,29 @@ export function cip_assignments_json(mol) {
     }
 }
 
+/**
+ * Atoms the accurate CIP engine could not resolve a tetrahedral R/S for, as a JSON
+ * array of `{atomIdx, reason}` objects. `reason` is `"tied"` (a genuine CIP-rule tie,
+ * not a missing rule) or `"budgetExceeded"`. Always `[]` for the legacy engine (see
+ * [`cip_assignments_json`]) -- it never reports "I don't know". Returns `"null"` on
+ * an internal engine error.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function cip_unresolved_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.cip_unresolved_json(mol.__wbg_ptr);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
 /**
  * Compare multiple SMILES strings (up to 256 by default).
  * Accepts a delimiter-separated list (e.g., newline or comma).

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": "0.4.28",
+  "version": "0.4.30",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",