rdkit

SUMMARY

What it does

This skill provides guidance for using the RDKit cheminformatics library, enabling molecular analysis and manipulation. It covers molecular I/O (SMILES, SDF, InChI), sanitization and validation, property analysis, descriptor calculation (MW, LogP, TPSA), fingerprint generation and similarity searching, substructure searching with SMARTS, chemical reactions, 2D/3D coordinate generation, visualization, molecular modification, hashing and standardization, and pharmacophore feature extraction. The skill includes references for API details, descriptors, and SMARTS patterns, as well as example scripts for common workflows. It is intended for drug discovery, computational chemistry, and cheminformatics research tasks. The skill is part of the Scientific Agent Skills library by K-Dense and includes citation guidance.