#1112 CDK gets nHBDon and nHBAcc wrong for triazole

[Anonymous]

CDK gives nHBDon = 0 and nHBAcc = 3 for triazole:
http://www.chemspider.com/Chemical-Structure.8900.html

This is incorrect.

[Egon Willighagen]

I wrote unit tests for both descriptors based on the PubChem file. The donor one for that one seems to work (it finds 1), but the acceptor returns 3:

https://sourceforge.net/tracker/?func=detail&aid=3134152&group_id=20024&atid=320024

So, it seems not merely a descriptor problem, but also a implicit hydrogen problem.

Also found a small error in the JavaDoc:

https://sourceforge.net/tracker/?func=detail&aid=3134154&group_id=20024&atid=320024

[Egon Willighagen]

I wrote up also a blog post:

http://chem-bla-ics.blogspot.com/2010/12/how-many-hydrogen-bond-acceptor-groups.html