Hellow rdkit users,

What behavior should we expect for Chem.MolToSmiles() when dealing with
isotopically substituted molecules?


I am confused by this behavior:

>>> labeled_etoh = Chem.MolFromSmiles('C[13C]O')
>>> print(Chem.MolToSmiles(labeled_etoh))

C[C]O


>>> print(Chem.MolToSmiles(labeled_etoh, isomericSmiles=True))

C[13C]O


1. Why are there any brackets at all in the first output?  Why not just 'CCO
'?
2. Is there any documentation anywhere that the "isomericSmiles" argument
is also an "isotopicSmiles" argument?

I am also confused about when Chem.MolToSmiles() puts in H atoms in the
output.

>>> three_hb1 = Chem.MolFromSmiles('C[13CH](O)C[13C](=O)O')
>>> three_hb2 = Chem.MolFromSmiles('C[13C](O)C[13C](=O)O')
>>> print(Chem.MolToSmiles(three_hb1, isomericSmiles=True))


C[13CH](O)C[13C](=O)O


>>> print(Chem.MolToSmiles(three_hb2, isomericSmiles=True))

C[13C](O)C[13C](=O)O


>>> print(Chem.MolToSmiles(three_hb1, isomericSmiles=False))

CC(O)CC(=O)O


>>> print(Chem.MolToSmiles(three_hb2, isomericSmiles=False))


C[C](O)CC(=O)O


3. Why are there no brackets for three_hb1 output, but there are for
three_hb2?
4. As far as I can tell, the two three_hb molecules are identical.   Why
aren't all Hs removed during canonicalization?

Curt
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