Medchem

Overview

Medchem is a Python library for molecular filtering and prioritization in drug discovery. It provides hundreds of established medicinal chemistry rules, structural alerts, and chemical group detectors to triage compound libraries at scale. All filters support parallel execution and return structured results.

When to Use

• Applying drug-likeness rules (Lipinski, Veber, Oprea, CNS, REOS) to compound libraries
• Filtering molecules by structural alerts (PAINS, NIBR, Lilly Demerits)
• Detecting specific chemical groups (hinge binders, Michael acceptors, reactive groups)
• Calculating molecular complexity metrics (Bertz, Whitlock, Barone)
• Applying custom property constraints (MW, LogP, TPSA, rotatable bonds)
• Composing complex multi-rule filter queries with Boolean logic
• For SMILES/SDF parsing, descriptors, and fingerprints use rdkit-cheminformatics
• For high-level molecular manipulation use datamol-cheminformatics

Prerequisites