PubChem Database Query

Goal

To programmatically query the PubChem Compound database using the PUG-REST API and retrieve:

• PubChem Compound IDs (CIDs) from names, SMILES, InChI, InChIKey, or molecular formulas,
• computed molecular properties (e.g., molecular weight, XLogP, TPSA, HBD/HBA),
• optional synonyms (names/identifiers),
• optional structure files (SDF), preferring 3D records when available.

This skill is designed for reproducible, rate-limited queries suitable for automation workflows.

Instructions

1. Search by Compound Name

Look up a compound by its common name. Use --name_type complete (default) for exact match or --name_type word for partial matching.