Thank you Wim, this is good to know.
Ling
Wim Dehaen 於 2021年11月4日週四 下午3:48寫道：
> Re: your second issue with the 2D depiction, especially for these kinds of
> bicyclic structures, the Schrödinger coordgen that is a part of RDKit gives
> better looking results(at the cost of a somewhat longer
That does seem like a bug. You can also see it without involving
DeleteSubstructs, by starting from different SMILES representations of the
same molecule:
>>> m1 = Chem.MolFromSmiles('FC12C31C32F')
>>> m2 = Chem.MolFromSmiles('C12C31C32')
>>> m3 = Chem.MolFromSmiles('C1CC2C3C(C1)C23')
Dear colleagues,
I have a molecule "FC12C31C32F". I stripped it of the F's, and tried to
do a GetSubstructMatch. It worked. But if I reconstruct the stripped
molecule from a smiles string, it does not. Please see attached.
I suppose some info is lost when you reconstruct the stripped core
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