Source: https://github.com/aipoch/medical-research-skills

When to Use

You need to search for chemical compounds by name, CID, SMILES, InChI, or molecular formula.
You want to retrieve physicochemical properties (e.g., molecular weight, LogP, TPSA, H-bond donors/acceptors).
You need to perform structure-based searches, such as similarity or substructure queries.
You want to obtain bioactivity data (e.g., assay summaries, target information) for a given compound.
You are building an automated cheminformatics or drug discovery workflow that requires programmatic access to PubChem.

Key Features

Flexible compound search by name, CID, SMILES, InChI, or formula.
Property retrieval via PubChem PUG-REST and PubChemPy (e.g., MW, LogP, Canonical SMILES).
Structure search: