Re: [OpenBabel-scripting] Problem reading PDB with Python bindings under windows

[Noel O'B. <bao...@gm...>]

On 24/06/07, Geoffrey Hutchison <ge...@ge...> wrote:
>
> On Jun 22, 2007, at 1:29 PM, Jens Thomas wrote:
>
> > I've successfully managed to port our CCP1GUI application to Open
> > Babel and it works fine under Linux and Mac. However, I'm currently
> > hitting rather a lot of segmentation violations when reading in
> > files on Windows.
> ...
> > Changing the input format to 'nwo' and reading in the attached nw-
> > chem output file (optim_c6h6.nwo) also generates similar errors,
> > although a simple .xyz or .car file seems to work fine.
> >
> > Is this a known problem, or should I file this as a bug? I've
> > looked in Bugzilla and couldn't find anything, but it seemed such
> > an obvious problem that I was wondering if I wasn't missing
> > something somewhere.
>
> I would qualify this as a clear bug. The scripting support on Windows
> is still quite new and has not received the same level of testing on
> Linux or Mac. (Noel uses Linux and I use Mac.)

I note that babel has the same error, so it is a general windows
issue, and not related to scripting...(P.S. I do use Windows too, but
the only test I run is reading and writing SMILES and SDF. In future,
we should get the full conversion test suite working on windows)

> So please, please file a bug report and provide whatever you can as
> far as a backtrace or debugging report.
>
> Thanks!
> -Geoff
>
> P.S. Glad to hear that CCP1GUI is using Open Babel. The GAMESS-US
> folks are partially funding a graduate student to improve support for
> quantum data, and Molekel has a few pending patches (for cubes, etc.)
> as well. Please forward any changes you have -- they'd be really
> appreciated.
>
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