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
업데이트됨 2/18/2026
스타
93
포크
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.
설치
$ install --globalskills.sh
사용법
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use pubchem-compound-search