Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
8.3
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Exceptional cheminformatics skill with comprehensive coverage of datamol's capabilities. The SKILL.md provides extensive practical examples for all major workflows (molecule I/O, standardization, descriptors, fingerprints, clustering, conformers, scaffolds, visualization, reactions) with clear code snippets and best practices. The structure is well-organized with logical workflow progression and effective use of reference files for detailed APIs. Documentation quality is outstanding with complete pipelines (SAR analysis, virtual screening, ML integration), error handling patterns, and troubleshooting guidance. The skill significantly reduces complexity for drug discovery tasks that would otherwise require extensive RDKit knowledge and boilerplate code. Minor deduction in novelty as some operations (basic SMILES parsing, simple descriptors) could be handled by a CLI agent with RDKit, though the simplified interface, parallelization, cloud I/O, and integrated workflows provide substantial value. The comprehensive examples and sensible defaults make this immediately actionable for an AI agent performing cheminformatics tasks.
K-Dense-AI
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