pubchem/lib-esm/compound/from/compoundFromSmiles.js

pubchem simplifies the data retrieval from the PubChem API.

import { Compound } from '../Compound';
import { checkCompoundsResult } from './handleError';
export async function compoundFromSmiles(smiles, options = {}) {
    const { cache } = options;
    let compounds;
    if (cache?.(smiles)) {
        compounds = cache(smiles);
    }
    else {
        const encodedSmiles = encodeURIComponent(smiles);
        const moleculeResponse = await fetch(`https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/smiles/${encodedSmiles}/json`);
        compounds = (await moleculeResponse.json()).PC_Compounds;
        if (cache) {
            cache(smiles, compounds);
        }
    }
    checkCompoundsResult(compounds);
    return new Compound(compounds[0], { cache });
}
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