sebotic/cdk_pywrapper
A Python wrapper for the Chemistry Development Kit (CDK)
Bridges Java-based CDK to Python via JNI, enabling cheminformatics workflows for molecular identifier generation (SMILES, InChI, InChI keys) and inter-conversion. Includes an MCP server that exposes CDK functionality to LLMs, integrating with chemical databases (ChEMBL, UNII, Guide to Pharmacology) for compound lookup, property calculation, and structure visualization.
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Language
Python
License
AGPL-3.0
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Last pushed
Sep 09, 2025
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