> I'm interested in converting to 3D only the 2D molecules in a batch where 2D … > using obabel in a python script. Could you help me please?
If you're looking through molecules using Pybel, you can do something like this: https://gist.github.com/ghutchis/0766478cc9bc1c00f623ce560954b8c1 for mol in pybel.readfile(extension[1:], argument): if mol.OBMol.GetDimension() == 3: print("Nothing to do for", mol.title) continue pybel._builder.Build(mol.OBMol) mol.addh() Hope that helps, -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
