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

[Geoffrey H. <ge...@ge...>]

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.)

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.