> I need to get the atom types from molecules. I am using a Python/PyMOL > script. I have the following code
Sorry, I realized no one got back to you. Here's code that should work http://openbabel.org/api/2.3/classOpenBabel_1_1OBForceField.shtml#aa41fd7cce6a9cf2e56ca603de7fbc507 def get_atom_type(selection): pdb_string = cmd.get_pdbstr(selection) mol = ob.OBMol() obconversion = ob.OBConversion() obconversion.SetInAndOutFormats('pdb', 'pdb') obconversion.ReadString(mol, pdb_string) ff = ob.OBForceField.FindForceField('GAFF') ff.Setup(mol) ff.GetAtomTypes(mol) for at in ob.OBMolAtomIter(mol): type = at.GetData("FFAtomType") # an OBPairData object print at->GetValue() Hope that helps, -Geoff ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
