sebotic/cdk_pywrapper
A Python wrapper for the Chemistry Development Kit (CDK)
This project helps chemists, biochemists, and cheminformaticians work with chemical compound identifiers. It takes in chemical structures, often as SMILES strings, and outputs different standardized identifiers like InChI or InChI Keys, or converts between them. It also supports calculating basic compound properties and generating structure images, primarily for those leveraging large language models in their workflows.
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Use this if you need to reliably interconvert between chemical compound identifiers (SMILES, InChI) or integrate chemical structure data with large language models for tasks like compound searching or property calculation.
Not ideal if you do not work with chemical compounds or if your primary need is general-purpose data science without a strong focus on cheminformatics or LLM integration.
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38
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Language
Python
License
AGPL-3.0
Category
Last pushed
Sep 09, 2025
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