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Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D…
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:
from rdkit import Chem
# From SMILES strings
mol = Chem.MolFromSmiles('Cc1ccccc1') # Returns Mol object or Nonedon't have the plugin yet? install it then click "run inline in claude" again.