rdkit-molecule-workflows

Writes and debugs RDKit workflows in Python: parsing SMILES and structure files, computing descriptors and drug-likeness filters, fingerprints and similarity, SMARTS substructure search, conformers, depiction, reaction enumeration, diversity picking, and QSAR models — with validation and provenance at every step. Use when the user asks to "parse these SMILES", "calculate molecular properties", "screen a compound library", "find similar molecules", "generate 3D conformers", or "build a QSAR model". Not for clinical or toxicity conclusions, synthesis feasibility advice, or wet-lab protocols.

Version

v1.0.1

Size

20 KB

Updated

2026-10-06

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