Re: [Open Babel] Openbabel python binding

2015-02-27 Thread Geoffrey Hutchison
I *strongly* recommend contacting the openbabel mailing list rather than me personally. My e-mail box is horrendous. In this case, I suspect you either have multiple versions of Python installed, or the active python is not able to load the _openbabel.so correctly. I usually see this sort of

Re: [Open Babel] Getting into openbabel development

2015-02-27 Thread Geoffrey Hutchison
Ugh. Sorry, I don't think you got my reply. The cyclobutadione bug is a broader one with Kekulization. The problem is that if aromaticity is not detected, the Kekule code should attempt to derive approximate alternating double bond structures. The code is in kekule.cpp, but it's definitely a

Re: [Open Babel] MACCS key 44

2015-02-27 Thread Geoffrey Hutchison
Looks like that might have been fixed.. the parser will throw an error on the dot but actually parses and matches it okay if component grouping is specified. The component grouping isn’t actually checked but the disconnected query matches as expected. Might take a closer look this weekend.