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.
http://openbabel.sourceforge.net
Richard Gillilan
MacCHESS, Cornell
Bob Havlin wrote:
>
> Great software! You have done a wonderful job.
>
> You probably know about this already, but incorporating the file format
> converter
> named babel
>
> http://www.eyesopen.com/babel.html
>
> would make PyMol universal for nearly all file formats.
>
> Just a suggestion to try to help make PyMol even better.
>
> Bob
>
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