Function resolveSmiles

resolveSmiles(smiles: string): Promise<undefined | ResolvedStructure>

Resolves a SMILES string to searchable identifiers (name, CAS, InChIKey) by querying NCI Cactus (which canonicalizes the structure server-side), falling back to a PubChem SDQ InChIKey lookup when Cactus yields no usable name or CAS. Returns undefined when no resolver recognizes the structure or the input is not a plausible SMILES.

Parameters

smiles: string
The SMILES string to resolve

Returns Promise<undefined | ResolvedStructure>

The resolved identifiers, or undefined if nothing resolved

Example

await resolveSmiles("CCO")
// { name: "ethanol", cas: ["64-17-5"], inchikey: "LFQSCWFLJHTTHZ-UHFFFAOYSA-N", source: "cactus-name" }
await resolveSmiles("not a structure") // undefined

Source

export async function resolveSmiles(smiles: string): Promise<ResolvedStructure | undefined> {
  const value = smiles.trim();
  if (!isProbablyValidSmiles(value)) return undefined;

  try {
    const cactus = new Cactus(value);
    const [simpleNames, rawCas, rawInchikey] = await Promise.all([
      cactus.getSimpleNames(),
      cactus.getCAS().catch(() => undefined),
      cactus.getStdinchiKey().catch(() => undefined),
    ]);

    const name = simpleNames?.[0];
    const cas = (rawCas ?? []).map((entry) => entry.trim()).filter((entry) => isCAS(entry));
    const inchikey = normalizeInchikey(rawInchikey);

    if (name) {
      return { name, cas: cas.length > 0 ? cas : undefined, inchikey, source: 'cactus-name' };
    }
    if (cas.length > 0) {
      return { cas, inchikey, source: 'cactus-cas' };
    }
    if (inchikey) {
      const pubchemName = await nameFromInchikey(inchikey);
      if (pubchemName) {
        return { name: pubchemName, inchikey, source: 'pubchem-inchikey' };
      }
    }
    return undefined;
  } catch (error) {
    console.error('Error resolving SMILES:', error);
    return undefined;
  }
}