@kent-tokyo/chematic 0.1.3 → 0.1.4

package/chematic_wasm.d.ts

@@ -9,6 +9,10 @@ export class MolHandle {
     private constructor();
     free(): void;
     [Symbol.dispose](): void;
+    /**
+     * Number of aromatic rings (all ring atoms aromatic).
+     */
+    aromatic_ring_count(): number;
     /**
      * Number of heavy atoms (explicit atoms in the graph; does not count implicit H).
      */
@@ -21,10 +25,18 @@ export class MolHandle {
      * Canonical SMILES string.
      */
     canonical_smiles(): string;
+    /**
+     * Monoisotopic (exact) mass.
+     */
+    exact_mass(): number;
     /**
      * Molecular formula string (Hill notation: C first, H second, then alphabetical).
      */
     formula(): string;
+    /**
+     * Fraction of sp3 carbons (Fsp3).
+     */
+    fsp3(): number;
     /**
      * Number of hydrogen bond acceptors (Lipinski: all N and O atoms).
      */
@@ -41,16 +53,35 @@ export class MolHandle {
      * Returns `true` if the molecule satisfies Lipinski's Rule of Five.
      */
     lipinski_passes(): boolean;
+    /**
+     * Crippen–Wildman octanol/water partition coefficient (LogP).
+     */
+    logp_crippen(): number;
     /**
      * Average molecular weight (Da).
      */
     molecular_weight(): number;
+    /**
+     * Quantitative Estimate of Drug-likeness (QED); range [0, 1].
+     */
+    qed(): number;
+    /**
+     * Number of rotatable bonds.
+     */
+    rotatable_bond_count(): number;
     /**
      * Topological polar surface area (Ų).
      */
     tpsa(): number;
 }
 
+/**
+ * Number of BRICS fragments produced by fragmenting the molecule.
+ *
+ * Returns 1 if no BRICS-breakable bonds exist (whole molecule is one fragment).
+ */
+export function brics_fragment_count(mol: MolHandle): number;
+
 /**
  * Compute the ECFP4 fingerprint as a bit-packed byte vector (256 bytes = 2048 bits).
  */
@@ -63,7 +94,17 @@ export function ecfp4_bitvec(mol: MolHandle): Uint8Array;
  */
 export function parse_smiles(s: string): MolHandle;
 
+/**
+ * Tanimoto similarity between two molecules using AtomPair fingerprints.
+ */
+export function tanimoto_atom_pair(a: MolHandle, b: MolHandle): number;
+
 /**
  * Tanimoto similarity between two molecules using ECFP4 fingerprints.
  */
 export function tanimoto_ecfp4(a: MolHandle, b: MolHandle): number;
+
+/**
+ * Tanimoto similarity between two molecules using Topological Torsion fingerprints.
+ */
+export function tanimoto_torsion(a: MolHandle, b: MolHandle): number;

package/chematic_wasm.js

@@ -5,5 +5,5 @@ import { __wbg_set_wasm } from "./chematic_wasm_bg.js";
 __wbg_set_wasm(wasm);
 wasm.__wbindgen_start();
 export {
-    MolHandle, ecfp4_bitvec, parse_smiles, tanimoto_ecfp4
+    MolHandle, brics_fragment_count, ecfp4_bitvec, parse_smiles, tanimoto_atom_pair, tanimoto_ecfp4, tanimoto_torsion
 } from "./chematic_wasm_bg.js";

package/chematic_wasm_bg.js

@@ -19,6 +19,14 @@ export class MolHandle {
         const ptr = this.__destroy_into_raw();
         wasm.__wbg_molhandle_free(ptr, 0);
     }
+    /**
+     * Number of aromatic rings (all ring atoms aromatic).
+     * @returns {number}
+     */
+    aromatic_ring_count() {
+        const ret = wasm.molhandle_aromatic_ring_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
     /**
      * Number of heavy atoms (explicit atoms in the graph; does not count implicit H).
      * @returns {number}
@@ -51,6 +59,14 @@ export class MolHandle {
             wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
         }
     }
+    /**
+     * Monoisotopic (exact) mass.
+     * @returns {number}
+     */
+    exact_mass() {
+        const ret = wasm.molhandle_exact_mass(this.__wbg_ptr);
+        return ret;
+    }
     /**
      * Molecular formula string (Hill notation: C first, H second, then alphabetical).
      * @returns {string}
@@ -67,6 +83,14 @@ export class MolHandle {
             wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
         }
     }
+    /**
+     * Fraction of sp3 carbons (Fsp3).
+     * @returns {number}
+     */
+    fsp3() {
+        const ret = wasm.molhandle_fsp3(this.__wbg_ptr);
+        return ret;
+    }
     /**
      * Number of hydrogen bond acceptors (Lipinski: all N and O atoms).
      * @returns {number}
@@ -99,6 +123,14 @@ export class MolHandle {
         const ret = wasm.molhandle_lipinski_passes(this.__wbg_ptr);
         return ret !== 0;
     }
+    /**
+     * Crippen–Wildman octanol/water partition coefficient (LogP).
+     * @returns {number}
+     */
+    logp_crippen() {
+        const ret = wasm.molhandle_logp_crippen(this.__wbg_ptr);
+        return ret;
+    }
     /**
      * Average molecular weight (Da).
      * @returns {number}
@@ -107,6 +139,22 @@ export class MolHandle {
         const ret = wasm.molhandle_molecular_weight(this.__wbg_ptr);
         return ret;
     }
+    /**
+     * Quantitative Estimate of Drug-likeness (QED); range [0, 1].
+     * @returns {number}
+     */
+    qed() {
+        const ret = wasm.molhandle_qed(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Number of rotatable bonds.
+     * @returns {number}
+     */
+    rotatable_bond_count() {
+        const ret = wasm.molhandle_rotatable_bond_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
     /**
      * Topological polar surface area (Ų).
      * @returns {number}
@@ -118,6 +166,19 @@ export class MolHandle {
 }
 if (Symbol.dispose) MolHandle.prototype[Symbol.dispose] = MolHandle.prototype.free;
 
+/**
+ * Number of BRICS fragments produced by fragmenting the molecule.
+ *
+ * Returns 1 if no BRICS-breakable bonds exist (whole molecule is one fragment).
+ * @param {MolHandle} mol
+ * @returns {number}
+ */
+export function brics_fragment_count(mol) {
+    _assertClass(mol, MolHandle);
+    const ret = wasm.brics_fragment_count(mol.__wbg_ptr);
+    return ret >>> 0;
+}
+
 /**
  * Compute the ECFP4 fingerprint as a bit-packed byte vector (256 bytes = 2048 bits).
  * @param {MolHandle} mol
@@ -148,6 +209,19 @@ export function parse_smiles(s) {
     return MolHandle.__wrap(ret[0]);
 }
 
+/**
+ * Tanimoto similarity between two molecules using AtomPair fingerprints.
+ * @param {MolHandle} a
+ * @param {MolHandle} b
+ * @returns {number}
+ */
+export function tanimoto_atom_pair(a, b) {
+    _assertClass(a, MolHandle);
+    _assertClass(b, MolHandle);
+    const ret = wasm.tanimoto_atom_pair(a.__wbg_ptr, b.__wbg_ptr);
+    return ret;
+}
+
 /**
  * Tanimoto similarity between two molecules using ECFP4 fingerprints.
  * @param {MolHandle} a
@@ -160,6 +234,19 @@ export function tanimoto_ecfp4(a, b) {
     const ret = wasm.tanimoto_ecfp4(a.__wbg_ptr, b.__wbg_ptr);
     return ret;
 }
+
+/**
+ * Tanimoto similarity between two molecules using Topological Torsion fingerprints.
+ * @param {MolHandle} a
+ * @param {MolHandle} b
+ * @returns {number}
+ */
+export function tanimoto_torsion(a, b) {
+    _assertClass(a, MolHandle);
+    _assertClass(b, MolHandle);
+    const ret = wasm.tanimoto_torsion(a.__wbg_ptr, b.__wbg_ptr);
+    return ret;
+}
 export function __wbg___wbindgen_throw_1506f2235d1bdba0(arg0, arg1) {
     throw new Error(getStringFromWasm0(arg0, arg1));
 }

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": "0.1.3",
+  "version": "0.1.4",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",
@@ -26,11 +26,9 @@
   ],
   "keywords": [
     "cheminformatics",
-    "chemistry",
-    "smiles",
     "wasm",
-    "rdkit",
-    "fingerprints",
-    "tanimoto"
+    "webassembly",
+    "smiles",
+    "chemistry"
   ]
 }