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Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization,…
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. Key capabilities: Molecular format conversion (SMILES, SELFIES, InChI) Structure standardization and sanitization Molecular descriptors and fingerprints 3D conformer generation and analysis Clustering and diversity selection Scaffold and fragment analysis Chemical reaction application Visualization and alignment Batch processing with parallelization Cloud storage support via fsspec Installation and Setup
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