In OpenBabel 2.3.1 on both Red Hat and Windows in both C++ and the
Python bindings,
I cannot get the "Canonical Atom Order" for an OBMol (an example from 4
years ago shown here:
http://forums.openbabel.org/get-canonical-atom-ordering-td957670.html). In
2.2.3 on a Mac, I can get the ordering.
Instead OpenBabel gives "OpenBabel Symmetry Classes" which looks
similar to what
I'm expecting, but does not give the indexes of atoms as they appear in the
canonical SMILES. Is there a way to get a mapping of OBAtom Idx's to
Canonical SMILES in OpenBabel 2.3.1?
Mike
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