From: Egon Willighagen <egon.willighagen@gm...> - 2010-07-27 09:18:53
The current state of CDK 1.2.6 is closing in... there are still many
unit tests failing, but now at least less than release 1.2.4, meaning
the code is better. Well, except 33 failing unit tests around one
new Bond().getAtomCount() == 2
which causes a NPE exception when doing:
(or something that is effectively the same)
The patch tracker linked to below, has more detail. This is a very
rare use case, and therefore no one really noticed it, I guess...
Related, I noted that setAtom() did not properly update atom counts
I have a patch lined up for CDK 1.2.6, but it needs review by two CDK
developers to make sure it makes sense, and that nothing unexpected
sneaks in... it does not just fix the unit tests and the bug, but it
also defines a behavioral change...
Please have a look at the patches, and leave your opinion in the patch tracker:
All comments by anyone are most appreciated!
Post-doc @ Uppsala University
Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg