Please ignore the "conda update" question in my previous email. Problem
solved. Thank you!
> HOWEVER, I would also need some advice. When I was in my original rdkit
environment, I did a "conda update rdkit".
> It downloaded many packages, installed many, removed some. But at the end
of the
Hi all,
No error on rdkit 2022.09.04 boost 1_78 (Ubuntu 20.04).
However I am able to reproduce the error on 2022.03.2, here it is:
Invariant Violation
no eligible neighbors for chiral center
Violation occurred on line 238 in file
Hello Greg,
Indeed it was the RDKit version. I was using 2021.03.4. Sorry about the
false alarm! The error message was as below. When I use 2022.09.4, there
was no problem.
HOWEVER, I would also need some advice. When I was in my original rdkit
environment, I did a "conda update rdkit". It
Hi Greg,
Thanks for looking at this.
I'm using rdkit '2022.09.4' in
Linux 5.4.0-139-generic #156-Ubuntu SMP Fri Jan 20 17:27:18 UTC 2023 x86_64
x86_64 x86_64 GNU/Linux
A similar behavior occurs with rdkit '2019.09.3' in
Linux 3.10.0-957.el7.x86_64 #1 SMP Thu Nov 8 23:39:32 UTC 2018 x86_64
Hi Ling,
I can't reproduce this problem on windows using the most recent version of
the RDKit.
Which version of the RDKit are you using and how did you install it?
Please also share exactly what you see for an error message.
-greg
On Tue, Feb 21, 2023 at 7:03 AM Ling Chan wrote:
> Dear
Hi Joao,
I can't reproduce that behavior on Windows using the most recent
conda-forge version of the RDKit: I always get the same values for the
first few GETAWAY descriptors and numbers 245 and 246.
Which operating system/RDKit version are you using?
-greg
-greg
On Fri, Feb 17, 2023 at
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