medchem
K-Dense-AI/scientific-agent-skills
This powerful Python library provides comprehensive medicinal chemistry filters for compound triage in drug discovery. Users can apply established drug-likeness rules (like Lipinski's Rule of Five, Veber, and CNS rules), detect structural alerts (PAINS, NIBR), calculate complexity metrics, and filter molecular libraries using a custom query language. It is essential for prioritizing hit compounds and optimizing lead structures.
