scientific-computingresearch
datamol
Python cheminformatics library (RDKit wrapper). Input: SMILES strings you already possess. Output: computed molecular properties, fingerprints, conformers, clustering. Does NOT retrieve compounds from any database — querying by topic name returns only a metadata stub. Use pubchem or chembl to obtain SMILES first, then pass those SMILES here.
maintainer
lamm-mit
업데이트됨 3/14/2026
스타
156
포크
35
quick start
Installation and usage
Python cheminformatics library (RDKit wrapper). Input: SMILES strings you already possess. Output: computed molecular properties, fingerprints, conformers, clustering. Does NOT retrieve compounds from any database — querying by topic name returns only a metadata stub. Use pubchem or chembl to obtain SMILES first, then pass those SMILES here.
설치
$ install --globalskills.sh
사용법
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use datamol