用代码处理分子。

pip install chematic

cargo add chematic --features "smiles,perception,chem,3d,fp"

npm install @kent-tokyo/chematic

<script type="module">
  import init, { parse_smiles } from "https://cdn.jsdelivr.net/npm/@kent-tokyo/chematic@1.1.7/chematic_wasm.js";

  await init();
  const mol = parse_smiles("CC(=O)Oc1ccccc1C(=O)O"); // 阿司匹林
  console.log(mol.molecular_weight().toFixed(2)); // 180.16
  mol.free();
</script>