Medicinal Chemistry

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. The rowan skill is best for batch pKa prediction, conformer and tautomer ensembles, docking, cofolding, molecular dynamics, permeability, and descriptor workflows when you want reproducible, programmatic runs without managing local HPC or GPU infrastructure.

medchem is a medicinal chemistry filtering skill for Scientific workflows. Use it to apply Lipinski, Veber, PAINS, structural alerts, and complexity metrics for compound prioritization, library cleanup, lead optimization, and compound quality review.