Hi,
it seems that the answer to my initial question depends on how the
prescription:
"stereobonds between stereocenters should be avoided at all costs"
is followed.
Many thanks!
Jean-Marc
Le 10/03/2021 à 20:24, Ling Chan a écrit :
Hello Mark,
I thought you could depict it like the attached, since only the narrow
end of a wedged bond counts. Sure, it is confusing, but it is doable.
Except that in section ST-0.5 of the IUPAC guidelines pointed out by Greg
https://www.degruyter.com/document/doi/10.1351/pac200678101897/html
<https://www.degruyter.com/document/doi/10.1351/pac200678101897/html>
it says that "stereobonds between stereocenters should be avoided at
all costs".
Just that there are times when "stereobonds between stereocenters" are
not avoidable, if all four neighbours of a chiral carbon are
themselves chiral.
I guess for practical purposes having H's could make things clearer,
but in theory you may not need them for chiral atoms.
Ling
Mark Mackey via Rdkit-discuss <rdkit-discuss@lists.sourceforge.net
<mailto:rdkit-discuss@lists.sourceforge.net>> 於 2021年3月10日週三
上午2:33寫道：
I believe it's not possible to represent the chirality of the
attached molecule's ring fusion carbons without using an explicit H.
Regards,
Mark
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-----Original Message-----
From: Jean-Marc Nuzillard <jm.nuzill...@univ-reims.fr
<mailto:jm.nuzill...@univ-reims.fr>>
Sent: 08 March 2021 13:55
To: RDKit Discuss <rdkit-discuss@lists.sourceforge.net
<mailto:rdkit-discuss@lists.sourceforge.net>>
Subject: [Rdkit-discuss] explicit H atoms
Dear all,
my question of the day is more general than directly related to
RDKit but the link is indirect.
Is it always possible to represent an organic molecule in 2D with
all necessary configuration hints (bond wedges pointing to the
front or to the back) without introducing any explicit hydrogen atom?
May be my question is very naive, all my apologies in advance for
that.
Best,
Jean-Marc
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51687 REIMS Cedex 2
France
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