Post #2745457
2026-03-03 17:35 UTC
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
Replies (1)
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@dalke@toots.nu 2026-03-03 17:54
@cdk@fosstodon.org I'll update chemfp for "Allow the ExtendedFingerprinter to setHashExplicitHydrogens". BTW, any idea of how often people use the count versions of these fingerprints?