Hi Ling,
The initial smiles you wrote represents radical carbons with 3 unpaired
valence electrons each as they don't have hydrogens and hence even after
removing the isotope information, the smiles reflect this. I believe you
wanted to write ethane with isotope 13 carbons: '[13CH3][13CH3]'. Your
Hello colleagues,
I am trying to "unisotope" a molecule. When I print out the smiles of the
processed molecule, the atoms that were unisotoped were surrounded by
square brackets. Is there any way to get rid of these brackets?
>>> m = Chem.MolFromSmiles("[13C][13C]")
>>> for a in m.GetAtoms():
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