Rdkit
원문: rdkit
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit f
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RDKit Cheminformatics Toolkit Overview RDKit is a comprehensive cheminformatics library providing Python APIs for molecular analysis and manipulation. This skill provides guidance for reading/writing molecular structures, calculating descriptors, fingerprinting, substructure searching, chemical reactions, 2D/3D coordinate generation, and molecular visualization. Use this skill for drug discovery, computational chemistry, and cheminformatics research tasks. Core Capabilities 1. Molecular I/O and Creation Reading Molecules: Read molecular structures from various formats: Writing Molecules: Convert molecules to text representations: Batch Processing: For processing multiple molecules, use Suppl…
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