home/categories/computational-chemistry/jaechang-hits-sciagent-skills-skills-structural-biology-drug-discovery-pubchem-compound-search-skill-md
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.
maintainer
jaechang-hits
अपडेट किया गया 2/18/2026
स्टार
93
फोर्क
12
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.
इंस्टॉलेशन
$ install --globalskills.sh
उपयोग
इंस्टॉल करने के बाद, आप टर्मिनल में यह कमांड चलाकर इस स्किल का उपयोग कर सकते हैं:
skills use pubchem-compound-search