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cdk.fosstodon.org.ap.brid.gy
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too. [bridged from https://fosstodon.org/@cdk on the fediverse by https://fed.brid.gy/ ]
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new paper: "Extending Chemoinformatics Techniques With JMolecular Energy: A Robust CDK-Based Force Field Library" https://doi.org/10.1002/jcc.70071 " This paper introduces JMolecular Energy (JME), a novel, open-source Java library designed to implement MMFF94 with a robust and extendable API […]

submitted 23 hours ago • 1 comment

right in time for the upcoming User Group Meeting? CDK code running in your webbrowser, with JavaScript... how cool is that? https://github.com/BobHanson/cdk-SwingJS?tab=readme-ov-file #javascript #cheminformatics

submitted 2 days ago • 1 comment

On March 10-11 the @tgx_um group at Maastricht University (The Netherlands) is organizing a Chemistry Development Kit 2025 User Group Meeting. Info and registration here: https://cdk.github.io/nwo-openscience-2024/ With six speakers on the first day, we have room for discussions on using the […]

submitted 5 days ago • 0 comments