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Medicinal chemistry screening filters for compound prioritization; use when you need to apply drug-likeness rules, PAINS/structural alerts, and complexity metrics to triage or optimize libraries.
Cheminformatics toolkit for molecular analysis and virtual screening: SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints (Morgan/ECFP, MACCS), Tanimoto similarity, SMARTS substructure filtering, Lipinski drug-likeness, reaction enumeration, 2D/3D coordinates. For simpler API use datam...
Medchem provides advanced molecular filtering and prioritization tools for drug discovery, applying established medicinal chemistry rules.
Agent skill for Data Scientist, ML / AI Engineer, Researcher, published by K-Dense-AI. Project details and file access are provided by the publisher.
Agent skill for Researcher, ML / AI Engineer, Data Scientist, published by FridrichMethod. Project details and file access are provided by the publisher.
Agent skill for Researcher, ML / AI Engineer, Data Scientist, published by boisenoise. Project details and file access are provided by the publisher.
Agent skill for Data Scientist, ML / AI Engineer, Researcher, published by boisenoise. Project details and file access are provided by the publisher.
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