The Chemistry Development Kit

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

this week, 25 years ago, @steinbeck@nfdi.social, @egonw@social.edu.nl, and @gezelter@sciencemastodon.com came together in South Bend., USA and founded the Chemistry Development Kit

#chemistry #openscience

BChemXtract, the new @BeilsteinInstitut@hessen.social ChemDraw parser and structure extractor, uses CDK 2.11

2.11

@BeilsteinInstitut@hessen.social

#cheminformatics #chemistry #openscience

nice new R-group SMILES enumeration feature in the upcoming JChemPaint release, see https://github.com/JChemPaint/jchempaint/pull/225

#openscience #chemistry

@dalke@toots.nu 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 CDK 2.12, the iordf module is in a separate Git repository: https://github.com/cdk/cdk-iordf

oh goodies...