From: Sherwood, P (Paul) <P.S<herwood@dl...> - 2002-05-21 12:44:58
In terms of python implementations there is also PyBabel from Scripps.
On the web site (http://www.scripps.edu/pub/olson-web/share/python/pybabel/)
" The PyBabel package is a Python re-implementation of some of Babel v1.6
but I don't have any experience of it myself.
From: Richard Gillilan [mailto:reg8@...]
Sent: 21 May 2002 13:20
To: Bob Havlin
Subject: Re: [PyMOL] Babel and File Format Conversion
I've been working with the OpenBabel code for about a
week now and I'm pretty impressed with the internal OOP
design of the code ... though I would have done a
few things differently (performance and memory consumption
are always on my mind). If it had existed when I began my
OrderFour project a number of years ago, I would have used it rather
than independently invent all the molecule data structures and
substructure searching code. The SMARTS/SMILES
notation is very cool but a bit complex. OpenBabel would
be a fantastic foundation for a molecular builder ... everything
is there, even features needed for fairly advanced forcefield
assignment though I'm not sure yet how much work it would be to
re-implement MMFF94 with those tools. Anyhow, I urge you guys
to take a look. You might be able to interface to the project in
some way or even Pythonize their objects.
Bob Havlin wrote:
> Great software! You have done a wonderful job.
> You probably know about this already, but incorporating the file format
> named babel
> would make PyMol universal for nearly all file formats.
> Just a suggestion to try to help make PyMol even better.
Don't miss the 2002 Sprint PCS Application Developer's Conference
August 25-28 in Las Vegas -- http://devcon.sprintpcs.com/adp/index.cfm
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