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 code
is correct and you will obtain 'CC' as you are expecting with the ethane
smiles.
Cheers,
Fio
On Sat, Apr 17, 2021 at 4:05 PM Ling Chan <lingtrek...@gmail.com> wrote:
> 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():
> ... a.SetIsotope(0)
> ...
> >>> Chem.MolToSmiles(m)
> '[C][C]'
>
> Thank you.
>
> Ling
>
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