If you want to use C++, there is ESBTL, "a PDB parser and data structure for the structural and geometric analysis of biological macromolecules" (http://esbtl.sourceforge.net), MMTK (http://dirac.cnrs-orleans.fr/MMTK/). Open Babel can read PDB files but the last time I checked it was not possible to get all the structure factors from atoms. Depending on what you want to do, it will be very hard to find a toolkit that has good support for small molecules and structural biology. As long as you can separate those things you should be fine.
On Tue, May 10, 2011 at 04:11, Greg Landrum <[email protected]> wrote: > On Mon, May 9, 2011 at 7:29 PM, Andrew Fant <[email protected]> wrote: >> >> If you need to work with PDB files, you might look at biopython, which has >> support for that format available. I don't know specifically about >> occupancy and B-factors, but it would be someplace to start. >> > > Along those lines, another one worth looking at is Open Structure > (http://www.openstructure.org/). Marco Biasini did a presentation on > this impressive-looking system at the MIOSS meeting last week. > > -greg > > ------------------------------------------------------------------------------ > Achieve unprecedented app performance and reliability > What every C/C++ and Fortran developer should know. > Learn how Intel has extended the reach of its next-generation tools > to help boost performance applications - inlcuding clusters. > http://p.sf.net/sfu/intel-dev2devmay > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ Achieve unprecedented app performance and reliability What every C/C++ and Fortran developer should know. Learn how Intel has extended the reach of its next-generation tools to help boost performance applications - inlcuding clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
