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 beast. I might need to walk you through some of that code.
The thiazole.. I'm not sure how much of a bug it is. The problem is the
substituted N without a charge. If you use something like:
CC[n1+]c(=S)sc2c1nc1c3ccccc3c(=O)[nH]n1c2=O
That works fine. So the question - probably best addressed to the mailing list
is whether Open Babel should accept SMILES with aromatic atoms without charges.
I'd say no, although perhaps a warning would be useful here.
As far as getting attention and involved in OB development, I guess the
question is where you want to start. It seems like aromaticity is important to
you, so that means understanding src/kekule.cpp deeper. Why don't you take a
look, turn on debugging and let me know if you have questions (preferably
on-list).
Thanks!
-Geoff
> On Jan 21, 2015, at 5:02 PM, Jeff Janes <jeff.ja...@gmail.com> wrote:
>
>
> There are a few bugs in openbabel that are troubling me and that haven't
> gotten much attention.
>
> https://sourceforge.net/p/openbabel/bugs/943/
> <https://sourceforge.net/p/openbabel/bugs/943/>
> https://sourceforge.net/p/openbabel/bugs/874/
> <https://sourceforge.net/p/openbabel/bugs/874/>
>
> If I want to start digging into this myself, is there any advice on where I
> would start?
>
> I'm not much of a C++ programmer, but can usually muddle through for those
> parts of the code where it looks a lot like C.
>
> Also, is there any kind of "roadmap" for openbabel development?
>
> Thanks,
>
> Jeff
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