> The "--canonical" option of obabel can reorder atoms into a canonical order. > This can also be accessed through the API, e.g. through Pybel, via > _operations["canonical"].
Actually, I think the concern is that the atoms are not grouped by residue, e.g., all the hydrogens will end up at the end. This feature (organizing atoms in a PDB file by residue and chain) has been mentioned before. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
