Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
Posts
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
Post CDK 2.12, the iordf module is in a separate Git repository: https://github.com/cdk/cdk-iordf
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
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
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
oh goodies...
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
BChemXtract, the new @BeilsteinInstitut@hessen.social ChemDraw parser and structure extractor, uses CDK 2.11
2.11
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
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
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
@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
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.
nice new R-group SMILES enumeration feature in the upcoming JChemPaint release, see https://github.com/JChemPaint/jchempaint/pull/225