Datamol — хемоинформатика и молекулярный анализ

★ 7.0 · data

datamol is a Claude Code skill that wraps RDKit with a lightweight, Pythonic interface and sensible defaults for cheminformatics and drug discovery workflows. It covers ten core areas: SMILES parsing and standardization, descriptor computation, fingerprints (ECFP4, MACCS, atom pairs), Tanimoto-based similarity and clustering, Bemis–Murcko scaffold analysis, BRICS/RECAP fragmentation, 3D conformer generation with RMSD clustering and SASA, visualization, and chemical reaction application. All molecular objects are native `rdkit.Chem.Mol` instances for full RDKit compatibility, and batch operations accept an `n_jobs` parameter for multi-core parallelization. Cloud file I/O (S3, GCS, HTTPS) is supported via fsspec with optional s3fs/gcsfs backends; for advanced control or custom parameters, using RDKit directly is recommended.