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

[Chris M. <c.m...@ds...>]

Are the input files compressed? The automatic decompression of gz files 
is not active under Windows. The nwo file seems to work ok when 
separately decompressed.
There may be a case for reactivating the decompression, because the 
problem was with compression during output. I'll look again at this but 
I doubt it would be ready for v2.1.1.
Chris

Noel O'Boyle wrote:
> The PDB issue seems to have been fixed by r1997:
>    http://cia.vc/stats/project/openbabel/.message/e0048
> 
> I assume that the NW-Chem error is unrelated...
> 
> On 25/06/07, Noel O'Boyle <bao...@gm...> wrote:
>> 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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