medchem
Medicinal chemistry filters for drug discovery compound triage. Drug-likeness rules (Lipinski Ro5, Veber, Oprea, CNS, leadlike, REOS, Golden Triangle, Rule of Three), structural alerts (PAINS, NIBR, Lilly Demerits, Common Alerts), chemical group detection (hinge binders, Michael acceptors), molecular complexity metrics, property constraints, and a query language for composing filter logic. Built on RDKit and datamol. Use for hit-to-lead filtering, library design, and ADMET pre-screening. For molecular I/O and descriptors use rdkit-cheminformatics or datamol-cheminformatics instead.
Installation and usage
Medicinal chemistry filters for drug discovery compound triage. Drug-likeness rules (Lipinski Ro5, Veber, Oprea, CNS, leadlike, REOS, Golden Triangle, Rule of Three), structural alerts (PAINS, NIBR, Lilly Demerits, Common Alerts), chemical group detection (hinge binders, Michael acceptors), molecular complexity metrics, property constraints, and a query language for composing filter logic. Built on RDKit and datamol. Use for hit-to-lead filtering, library design, and ADMET pre-screening. For molecular I/O and descriptors use rdkit-cheminformatics or datamol-cheminformatics instead.
Après l'installation, vous pouvez utiliser ce skill en exécutant la commande suivante dans votre terminal :
skills use medchem