pubchem-database

Use the pubchem_api.py wrapper with the resolve command for names or InChI strings, and the similarity or substructure commands for SMILES-based searches. Each command writes structured JSON output to a file for further processing.

Run the properties command with a Compound ID to fetch MolecularFormula, MolecularWeight, XLogP, TPSA, ExactMass, and hydrogen bond counts. The script queries the PUG-REST property endpoint and saves results as JSON.

Yes, PubChem exposes GHS hazard statements and handling precautions through the PUG-View API under the Safety and Hazards heading. The safety command retrieves this data for a given CID, and pharmacology fetches FDA drug information.

Search for the neutral parent compound if querying an ion or salt, or deconstruct complex formulas into major components. Alternatively, use substructure or similarity search with a SMILES string to find related compounds.

Yes, the query command executes any raw PUG-REST path such as compound/cid/2244/xrefs/PatentID/JSON. The references/endpoints.md file documents the full URL structure for domains, namespaces, operations, and output formats.