On Feb 7, 2017, at 01:17, Curt Fischer wrote:
> 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
>
Dear All,
I'm generating conformation of a molecule:
C1C2C3OC3C1C13OC21C1CC3C2OC21
This molecule has many chiral centers and 10 possible isomers.
EmbedMolecule command of RDKit_2015_03_1 can generate every isomer but
RDKit_2016_09_3 fails in 9 of 10.
For example,
RDKit_2015_03_1
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
>>>
Dear all,
I'd like to try an experiment with the windows build of the new RDKit patch
release (2016.09.4): instead of using the (ancient) recommended compiler for
the conda build, I have done a build using the most recent version of visual
studio (VS2015). It would make life significantly
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