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pubchem-database

combined

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics. Programmatic access to the PubChem database (via PUG-REST API and PubChemPy) for searching chemical compounds, retrieving physicochemical properties, performing structure similarity/substructure searches, and obtaining bioactivity data.

When to use

• Searching for chemical compounds by name, structure (SMILES/InChI), or molecular formula
• Retrieving molecular properties (MW, LogP, TPSA, hydrogen bonding descriptors)
• Performing similarity searches to find structurally related compounds
• Conducting substructure searches for specific chemical motifs
• Accessing bioactivity data from screening assays
• Converting between chemical identifier formats (CID, SMILES, InChI)
• Batch processing multiple compounds for drug-likeness screening or property analysis
• You need to **search for chemical compounds** by name, CID, SMILES, InChI, or molecular formula.

Skill page

Conflict

The copies overlap heavily on PubChem search, property retrieval, similarity, and substructure workflows, but they disagree on the intended interface and include material steps the others lack. The benchflow and OpenClaw copies are nearly identical inline PubChemPy tutorials, while the aipoch copy wraps the same operations in a scripts/pubchem_ops.py module, adds explicit rate-limit handling, and documents bioactivity retrieval as a first-class operation. Crowning one copy would hide the alternative module-based workflow and the rate-limit constraint.