2026-09-24 17:02 UTC
#chemfp, the package I develop for #cheminformatics fingerprints, supports the #RDKit, #OpenBabel, #OEChem, and #CDK toolkits.
By far the easiest one to test is CDK. It's distributed as a standalone Java jar file, which I access from #Python via the #JPype bridge.
From the same environment I can test 12 different CDK versions by simply changing the CLASSPATH.
For everything else I need to set up something like nox, and configure the environment.
And OEChem is not on PyPI.
Replies (1)
-
@kyisaiah47@mastodon.social 2026-09-24 18:37
@dalke@toots.nu How much of the test matrix runs in CI versus locally?