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computational-chemistryresearch
pubchem-compound-search
Query PubChem database (110M+ compounds) via PubChemPy and PUG-REST API. Search compounds by name/CID/SMILES, retrieve molecular properties (MW, LogP, TPSA), perform similarity and substructure searches, access bioactivity data. For local cheminformatics computation use rdkit; for multi-database queries use bioservices.
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jaechang-hits
Updated 2/18/2026
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quick start
Installation and usage
Query PubChem database (110M+ compounds) via PubChemPy and PUG-REST API. Search compounds by name/CID/SMILES, retrieve molecular properties (MW, LogP, TPSA), perform similarity and substructure searches, access bioactivity data. For local cheminformatics computation use rdkit; for multi-database queries use bioservices.
Installation
$ install --globalskills.sh
Usage
Once installed, you can use this skill by running the following command in your terminal:
skills use pubchem-compound-search