Hi Greg,
I've noticed the following:
>>> m = Chem.MolFromSmarts("[O]=[O+]-[O-]")
>>> print Chem.MolToSmarts(m)
O=[O&+]-[O&-]
>>> print Chem.MolToSmiles(m)
O=OO
In order to have a correct SMILES for it I do:
>>> smiles = Chem.MolToSmarts(m).replace("&". "")
>>> m1 = Chem.MolFromSmiles(smiles)
>>> print Chem.MolToSmiles(m1)
O=[O+]-[O-]
Regards,
Christos
Christos Kannas
Researcher
Ph.D Student
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