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rdkit | SkillsHunt

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 for advanced control, custom sanitization, specialized algorithms.

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SKILL.md GitHub

Using

Using Skills in Claude.ai

Navigate to Settings > Capabilities.
Ensure that Code execution and file creation is enabled.
Scroll to the Skills section.
In the Skills section, click "Upload skill"
Upload your ZIP file
Your skill will appear in your Skills list and can be toggled on or off

Using Skills with Claude Code

Using Skills with API

Using Skills in the SDK

Detail

Documentation for this skill is coming soon

Category

Science & Computing

Author

K-Dense-AI

Added at

October 27, 2025

CheminformaticsMolecular ControlSMILES ParsingRDKit