The Chemistry Development Kit

cdk@fosstodon.org

<p>Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.</p>

Posts

Post #2745462
nice new R-group SMILES enumeration feature in the upcoming JChemPaint release, see https://github.com/JChemPaint/jchempaint/pull/225 #openscience #chemistry
Post #2745461
@dalke released chemfp 5.0, a Python package for cheminformatics fingerprint generation, search, and analysis, with support for CDK fingerprints You can install it on Linux-based OSes using: python -m pip install chemfp -i https://chemfp.com/packages/ For more details see https://chemfp.com/docs/whats_new_in_50.html#cdk #chemistry #python
Post #2745460
this week, 25 years ago, @steinbeck, @egonw, and @gezelter came together in South Bend., USA and founded the Chemistry Development Kit #chemistry #openscience
Post #2745459
BChemXtract, the new @BeilsteinInstitut ChemDraw parser and structure extractor, uses CDK 2.11 &lt;properties&gt; &lt;cdk.version&gt;2.11&lt;/cdk.version&gt; &lt;/properties&gt; https://hessen.social/@BeilsteinInstitut/115497448450303612 #cheminformatics #chemistry #openscience
Post #2745458
oh goodies...
Post #2745457
CDK 2.12 was released: https://doi.org/10.5281/zenodo.18850648 The release notes are here: https://github.com/cdk/cdk/releases/tag/cdk-2.12 One new feature is support for atropisomers, see the screenshot #openscience #cheminformatics
Post #1909680
Post CDK 2.12, the iordf module is in a separate Git repository: https://github.com/cdk/cdk-iordf