I'm trying to analyze some molecules through the python scripting interface, and have some questions.
Where does OpenBabel store atom names? I realize not all formats have named atoms, but some (e.g. PDB) do, and I'm not sure where in the OBAtom/OBMol/other objects I can find this info. Is there a way to tell whether the partial charges came directly from the input file, or if they have been auto calculated? I'd like to be able to trust the supplied charges, if any, but would prefer to use a different method in preference to OpenBabel's Gasteiger charge calculation. Thanks. ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
