On 6/19/2020 11:16 AM, C Anthony Lewis wrote:
...
File "smog.py", line 16, in smog2mol
atm.SetAtomicNum(ob.cvar.etab.GetAtomicNum(element))
AttributeError: Unknown C global variable 'etab'
ob.cvar.etab.GetAtomicNum(element) looks like you're trying to access
the element table via some table of "global" objects. Instead, fetch it
someplace higher up in the code using the "proper" accessor function and
save it in a variable, then use that variable.
This should work (last I looked):
etab = openbabel.OBElementTable()
...
atm.SetAtomicNum( etab.GetSymbol( element ) )
(assuming "element" is OK of course).
Dimitri
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