All, 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/) it says
" The PyBabel package is a Python re-implementation of some of Babel v1.6 functionalities...." but I don't have any experience of it myself. Paul -----Original Message----- From: Richard Gillilan [mailto:r...@cornell.edu] Sent: 21 May 2002 13:20 To: Bob Havlin Cc: pymol-users@lists.sourceforge.net 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. 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 > _______________________________________________________________ Don't miss the 2002 Sprint PCS Application Developer's Conference August 25-28 in Las Vegas -- http://devcon.sprintpcs.com/adp/index.cfm _______________________________________________ PyMOL-users mailing list PyMOL-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/pymol-users
