Dear RDKit users,
You might consider joining "The 8th French-Japanese Workshop
on Computational Methods in Chemistry" (FJCMC2020).
Date: Mar. 19-20, 2020
Venue: 100th Anniversary Hall of Engineering Faculty,
Kurokami South Campus, Kumamoto University.
Website:
Hi guys,
A general question to ask.
I tried to set "numThreads=0" in "EmbedMultipleConfs" to perform
multi-threaded conformer generation.
However, I found it only use 1 cpu/thread and not much memory I gave, which
makes the embedding process very slow.
I am using SGE computing clusters, and the
Hi,
I've been working with the RD Kit Postgresql cartridge, and investigating using
it in a Docker container. The Dockerfile I found uses Posgres 12, but the
version of the cartridge I installed using Anaconda uses Postgres 11. The
problem is that they are incompatible.
What steps do I need
Hi guys,
I tried to use "vi con".
Best,
Leon
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Hi,
I'm not sure I understand what you're looking for, but I think you want to
find an MCS subject to the additional constraint that matching atoms are
close to each other in space in 3D conformations? Here's a demo of how you
might do that:
Hi Charmaine,
can you provide a reproducible example of your workflow? Please reply to
me directly.
Thanks, cheers
p.
On 14/01/2020 11:40, Chu, Charmaine wrote:
Dear Rdkit community,
I’ve been trying to align some small molecules to a defined
substructure using GetO3A but it doesn’t seem
Hi Florian,
The problem here isn't actually chirality (since you don't have any chiral
centers specified). It's more that standard embedding can be tricky for
large molecules like this. The solution is general to switch to starting
the embedding from random coordinates.
ps =
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