計算化學
PubChem PUG-REST API Skill
Query the PubChem PUG-REST API for chemical compound data including molecular properties, structures, synonyms, safety/hazard data, bioassay results, and cross-references. Trigger for any mention of PubChem, CID, chemical compound lookup, molecular formula, molecular weight, SMILES, InChI, InChIKey, chemical structure, compound properties, chemical safety, GHS hazards, bioassay, compound similarity, substructure search, CAS number lookup, XLogP, TPSA, hydrogen bond donors/acceptors, drug-likeness, Lipinski rules, or toxicology data. Also trigger when the user needs to identify a compound by name or structure, compare molecular properties, find structurally similar compounds, look up safety data for a chemical, or cross-reference compound identifiers across databases. This skill serves toxicologists, chemists, reviewers, and anyone evaluating compound safety profiles or chemical data at FDA.