Dear Michał,
I already went there and I'm really happy ChEMBL is using the same
technologies as I do :-)
(or the other way around :-)
For sure I will consider the Beaker facility for inclusion in my
project, but for now I'm too "old-school" minded,
I want everything at home before querying
Dear Paolon
Le 21/06/2016 à 20:09, Paolo Tosco a écrit :
> Dear Stéphane,
>
> I can run Python scripts import RDKit modules on CentOS 7 by putting
> the following rdkit.conf file in /etc/ld.so.conf.d:
>
> $ cat /etc/ld.so.conf.d/rdkit.conf
> /var/www/cgi-bin/rdkit/rdkit-Release_2016_03_1/lib
>
Le 22/06/2016 à 02:56, Stéphane Téletchéa a écrit :
> Since I have tried to reproduce all the
> steps properly I'll set up soon a post
> on my blog about this, so others will be able to reproduce easily the
> initial steps without being blocked like
> me for some days ... Once
Hi all,
Le 25/02/2019 à 12:38, Lukas Pravda a écrit :
Hi Illimar,
If you need to access coordinates without creating conformer object do you
really need to use rdkit I the first place? PDB file is column based format, so
extracting coordinates for atoms for example with python is very
Le 15/09/2020 à 20:59, Navid Shervani-Tabar a écrit :
Dear RDKiters,
I was wondering if RDKit can assign conformation type for molecules
such as alanine dipeptide based on their dihedral
angles/atom positions. If not, any software/package suggestions would
be appreciated.
Best,
Navid
Hi
Hi,
Something like this:
https://www.pirika.com/Program/2019/JSME-RDKit19-3DMol.html
of like this:
https://github.com/3dmol/3Dmol.js/blob/master/py3Dmol/rdkit.ipynb
?
Best,
Stéphane
Le 11/10/2021 à 15:35, Ahmed Almuntaser a écrit :
Dear all,
I have a problem with converting files from
Answer to myself...
Le 27/10/2022 à 00:54, Stéphane Téletchéa a écrit :
Any idea if I'm doing something wrong?
Yes I was using "frame" and not "antibiotics"...
The update about pandas concat instead of "append" stands :-)
Do I need to submit a git pull reques
Dear all,
I was willing to export a list of molecules using the molecule image +
some properties, but ran out a strange error.
I have thus came back to the documentation
(http://rdkit.org/docs/source/rdkit.Chem.PandasTools.html), but still
encounter the same error.
Rdkit version :
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