Dear Paolo,
According to https://goldbook.iupac.org/terms/view/P04921
your interpretation is certainly the correct one.
I still have to find how this r/s assignment is determined.
Many thanks again,
Jean-Marc
Le 26/05/2021 à 22:40, Paolo Tosco a écrit :
Dear Jean-Marc,
I believe it
Dear Jean-Marc,
I believe it indicates what the IUPAC Gold Book refers to as pseudoasymmetry.
Let’s see if others agree with my interpretation.
Cheers,
P.
> On 26 May 2021, at 22:28, Jean-Marc Nuzillard
> wrote:
>
> I believed I sent a message with the same title a few minutes ago, but
>
I believed I sent a message with the same title a few minutes ago, but
apparently something went wrong.
Reading the RDKit book about function FindMolChiralCenters(),
I saw that it provides a better handling of para-stereochemisry.
This concept is not familiar to me.
Google did not help and sent
Dear all,
the RDKit Book mentions, about function FindPotentialStereo(), the
improved handling of "para-stereochemistry".
Google sends me back to the the RDKit book when I search for this keyword.
So,
Hi Paolo,
the SetChiralTag() function is exactly what I missed.
Many thanks for your help,
Best regards,
Jean-Marc
Le 26/05/2021 à 18:21, Paolo Tosco a écrit :
Hi Jean-Marc,
You can use Chem.Atom.SetChiralTag():
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
Hi Jean-Marc,
You can use Chem.Atom.SetChiralTag():
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
IPythonConsole.drawOptions.addAtomIndices = True
IPythonConsole.ipython_useSVG=True
m = Chem.AddHs(Chem.MolFromSmiles('CCO'))
m
[image: image.png]
a = m.GetAtomWithIdx(6)
Dear all,
starting from ethanol with added Hs:
>>> m = Chem.AddHs(Chem.MolFromSmiles('CCO'))
the C atom of the CH2 group is indexed by "1" and is bound to H atoms
indexed "6" and "7".
Replacing the H atom indexed "6" by a deuterium atom
>>> a = m.GetAtomWithIdx(6)
>>> a.SetIsotope(2)
Dear Colleagues,
I recently came across this
https://pypi.org/project/rdkit-pypi/
is pip going to be supported officially by the dev community? any plan?
getting out of the conda dependency might be beneficial to get
slightly slimmer docker images.
Thanks
cheers,
m
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