Hi all,
I am using openbabel python to create and manipulate atomic structures
and I’d love to use Avogadro as a visual debugger, i.e. to see the
changes of the obmol object while they take place.
Based on the ideas of
I already managed to visualize an obmol object by converting it to
an Avogadro Python Molecule, but maybe it can be done easier?!
As I am not familiar with the Avogadro code yet, is there maybe
a way to directly plug an openbabel molecule object into Avogadro?
Best regards,
Andreas
On Nov 18, 2010, at 8:59 AM, Andreas Kempe wrote:
Based on the ideas of
Noel O'Blog: Plug cclib into Avogadro
I already managed to visualize an obmol object by converting it to
an Avogadro Python Molecule, but maybe it can be done easier?!
I don’t know the Windows build. Noel was having trouble directly accessing the embedded OpenBabel python module in the Windows Avogadro build. It’s easier in Linux/Mac, for example inside Avogadro and using the same syntax as Noel:
…
avomol = avo.molecule
obmol = avomol.OBMol
… # operate on the OBMol
Hope that helps,
-Geoff