Datamol Cheminformatics Skill

Overview

Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults, efficient parallelization, and modern I/O capabilities. All molecular objects are native rdkit.Chem.Mol instances, ensuring full compatibility with the RDKit ecosystem.

Verified target: datamol 0.13.0, released September 9, 2026. Local checks used Python 3.13 and RDKit 2026.03.6. Python 3.11+ and RDKit 2024.09+ are required. The 0.13 distribution includes SELFIES, visualization, cloud, Excel and Parquet runtime dependencies. Current API examples and verification limits are recorded in references/review.md. Pin the environment: RDKit upgrades can change canonical representations and retained conformers. Compare chemical invariants, not a fixed conformer count or an exact version-dependent canonical string.