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 >
