{"repo":"sebotic/cdk_pywrapper","free":true,"listed":false,"github":"https://github.com/sebotic/cdk_pywrapper","clone":"git clone https://github.com/sebotic/cdk_pywrapper.git","description":"A Python wrapper for the Chemistry Development Kit (CDK)","language":"Python","stars":38,"topics":["chemistry","inchi","cdk","python-wrapper","chemistry-development-kit","python3","mcp","mcp-server","python"],"license":"AGPL-3.0","category":"mcp-servers","readme_excerpt":"Python Wrapper for the Chemistry Development kit tl;dr A Python wrapper for the Chemistry Development Kit (CDK), which is written in Java Primary purpose: Generate diverse chemical compound identifiers (SMILES, InChI). Inter-convert between these identifiers. Integration with chem Fully compatible with Python 3.x. Motivation Cheminformatics only has a small number of open source tools, e.g. OpenBabel, the Chemistry Development Kit and RDKit. Every framework has its pros and cons, e.g. OpenBabel has issues with InChI generation from SMILES. CDK lacks the ability to be used with Python, while Python has become the indispensable programming language for data science, also in cheminformatics and computational biology. Also, all three frameworks lack integration with databases. Installation Before installing cdk pywrapper, make sure to have a Java JDK available on your system, e.g. OpenJDK. Then, you can install from the repository directly. This will install the package on your local system. Setuptools will take care of downloading the CDK.jar and it will build the cdk bridge.java. So after that, cdk pywrapper should be ready to use, like in the example below. cdk pywrapper was tested on Linux and MacOS, but it should also work on Windows. Example Output: 'MNQDKWZEUULFPX-UHFFFAOYSA-M' MCP server I also added a MCP server now which makes use of the functions of cdk pywrapper and also integrates with UNII, Chembl and Guide to Pharmacology data. It requires a LLM capable of tool use","default_branch":null,"files":null,"tree":[],"storefront":"/r/sebotic","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/sebotic/cdk_pywrapper/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}