Prerequisites: This skill requires uv. See the README for installation instructions.

Medchem

Overview

Medchem is a Python library from datamol-io for molecular filtering and prioritization in drug discovery. Apply literature-derived drug-likeness rules, named alert catalogs, complexity thresholds, chemical-group detection, and a custom query language to triage compound libraries at scale. Filters are context-specific guidelines — combine with domain expertise and target knowledge.

Version note: Examples target medchem 2.0.5 (PyPI stable, Nov 2024). Requires Python ≥3.9. Depends on datamol and RDKit (installed automatically). RuleFilters and structural filter classes return pandas DataFrames. Lilly demerits require optional native binaries (mamba install lilly-medchem-rules).

When to Use This Skill