chematic-wasm

WebAssembly bindings for chematic, a pure-Rust cheminformatics library.

This crate exposes #[wasm_bindgen] bindings so that chematic can be used directly from JavaScript and TypeScript in the browser or Node.js.

Features

• Parse SMILES strings into molecule handles
• Compute molecular descriptors: molecular weight, TPSA, formula, heavy atom count, H-bond donors/acceptors
• Lipinski Rule-of-Five check
• Canonical SMILES generation
• ECFP4 fingerprints and Tanimoto similarity

Usage

Build with wasm-pack:

wasm-pack build --target web

Then in JavaScript/TypeScript:

import init, { parse_smiles, tanimoto_ecfp4 } from './pkg/chematic_wasm.js';

await init();

const mol = parse_smiles('c1ccccc1');
console.log(mol.atom_count());       // 6
console.log(mol.molecular_weight()); // ~78.11
console.log(mol.formula());          // "C6H6"
console.log(mol.lipinski_passes());  // true

const aspirin = parse_smiles('CC(=O)Oc1ccccc1C(=O)O');
const sim = tanimoto_ecfp4(mol, aspirin);
console.log(sim); // < 1.0