rdkit-chemoinformatics

# RDKit Chemoinformatics Skill ## Purpose Provide RDKit chemoinformatics for molecular property calculation and compound library management. ## Capabilities - Molecular descriptor calculation - SMILES/InChI handling - Substructure searching - Fingerprint generation - ADMET property prediction - Compound library filtering ## Usage Guidelines - Standardize molecular representations - Calculate relevant descriptors for analysis - Use fingerprints for similarity searching - Filter libraries by drug-like properties - Predict ADMET properties for prioritization - Document descriptor and fingerprint types ## Dependencies - RDKit - Open Babel - ChEMBL ## Process Integration - Molecular Docking and Virtual Screening (molecular-docking)