Medchem

Overview

Medchem (datamol-io/medchem) is a Python library for molecular filtering and prioritization in drug-discovery workflows: medicinal-chemistry rules, structural alerts (ChEMBL/NIBR/PAINS), chemical-group detection, complexity metrics, and a query DSL. Rules and filters are context-specific guidelines, not hard truth — combine with domain expertise.

Verified against medchem==2.0.5 (RDKit 2026.3.x, Python 3.12). API names below are checked against this version; earlier docs/blog posts described a different surface.

When to Use This Skill

This skill should be used when:

• Applying drug-likeness rules (Lipinski, Veber, etc.) to compound libraries
• Filtering molecules by structural alerts or PAINS patterns
• Prioritizing compounds for lead optimization
• Assessing compound quality and medicinal chemistry properties
• Detecting reactive or problematic functional groups
• Calculating molecular complexity metrics

Installation