Re: [Open Babel] Two questions: Atom names and auto-calculated charges

2010-05-12 Thread Geoffrey Hutchison
> 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. For PDB-related formats, these are stored in the OBResidue: http://openbabel.org/api/2.2.0/classOpenBabe

[Open Babel] Two questions: Atom names and auto-calculated charges

2010-05-11 Thread Rocco Moretti
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 the