Le 30/05/2016 15:36, Yingfeng Wang a écrit :
> It looks to me is a linking problem, but I don't know how to figure it
> out.
Dear Yingfeng,
I would suspect an underlinking problem and/or a missing include in your
code (or in rdkit).
See:
https://wiki.openmandriva.org/en/Underlinking
You
Dear all,
I am willing to incorporate some rdkit functionalities using a django
backend for an internal project
(basically ligand annotation and comparison with docking studies) which
will be published once ready.
Using the "developper" mode of django and conda I can properly get all
of them
Le 21/06/2016 20:05, Bennion, Brian a écrit :
> What is the actual problem that is occurring? You have listed what you have
> tried to do to fix a problem.
>
> Brian
Dear Brian,
I get a 500 error meaning something is not working properly, but no
trace in logs (either apache or django),
so I
Le 21/06/2016 20:18, TJ O'Donnell a écrit :
> I would suggest setting PYTHONPATH in
> config or ini files for
> Apache or Django or uwsgi
> Not sure which is required.
Dear all,
This is already indicated using a WSGIprocessGroup :
WSGIDaemonProcess manageLibrary
Le 02/05/2016 16:02, Greg Landrum a écrit :
Does that help answer your question?
-greg
Dear Greg,
Unfortunately yes an no. I sent my mail before adding that I had already
tested that option,
and in my tests using substructureMatch, various fingerprints, etc ...
does not work if I start
Le 03/05/2016 07:40, Greg Landrum a écrit :
> If there's interest, I can explain what is going on here, but maybe
> the solution is enough?
>
> -greg
Dear Greg,
Thanks a lot for the explanation and sorry for the delay.
Yes this fits my needs, and I think the rationale comes from the "misc
Dear all,
I am trying to work on sub-structure match using rdkit, my goal is to
identify unambiguously
a carbohydrate moiety in carbohydrates, for example glucose or galactose
in lactose.
I have tried using the built-in functions from the doc, using "ideal"
structures from pubchem as starting
Le 24/06/2016 à 02:14, Stéphane Téletchéa a écrit :
> http://www.steletch.org/spip.php?article91
>
> Many thanks,
>
> Stéphane
>
>
Just for the record, there was on omission in the web site when you want
to use a bigger project
than just a demo, the WSGI process must contain the directive:
Le 18/11/2016 à 09:16, Greg Landrum a écrit :
> Fixing the larger problems is a *lot* of work and not something that
> is likely to happen quickly, but there is some low-hanging fruit (like
> cutting crossed bonds) that I ought to be able to do something about.[1]
>
> -greg
> [1] the trick is to
Le 17/11/2016 à 18:01, David Cosgrove a écrit :
> Hi All,
>
> I'm currently working on transferring the 2 Python functions
> GenerateDepictionMatching2DStructure and the 3D equivalent into the C++
> core so they will be available to all users of the toolkit. Can anyone
> supply example test cases
Le 17/11/2016 à 20:12, Paolo Tosco a écrit :
> Dear Stéphane,
>
> I'll look into this tonight and let you know.
>
> Best,
> p.
Thanks a lot.
To add more input, depending on the input file provide, the rmsd is
computed or not ...
(change Chem.MolFromPDBFile(sys.argv[1]) for
Le 04/12/2019 à 16:05, Greg Landrum a écrit :
Ideas/suggestions are welcome.
Dear all (and Gred of course :-),
I'd suggest to have:
- gist referenced in the blog (a small intro to the question)
- and/or a link to a "cookbook" section
- a link on the blog to existing blogs (aka planetrdkit?).
Le 16/10/2019 à 15:47, Andrew Dalke a écrit :
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
mol = Chem.MolFromSmiles("Q")
On my machine I get a red message from stderr:
RDKit ERROR: [15:41:35] SMILES Parse Error: syntax error for input: 'Q'
Dear Andrew,
Did
Le 05/10/2019 à 12:46, Chris Swain via Rdkit-discuss a écrit :
Hi,
I have a number of PDB files (foo.pdb.gz) and I want to separate each chain in
each file out into a separate file. So if a file contains 4 chains it will
generate 4 separate files.
Can I do this using RDKit, if so how?
Le 01/04/2020 à 08:16, Greg Landrum a écrit :
There's more information on the program, including the dates, here:
https://summerofcode.withgoogle.com/how-it-works/
GSoC is really a great program and being a mentor/co-mentor is a good
way to help move both the open-source community and the
Le 03/03/2022 à 15:15, Greg Landrum a écrit :
This year's RDKit UGM will take place in Berlin, Germany from 12-14
October. The organizers are the Machine Learning Research group from
Bayer Pharma.
We're planning the UGM as an in-person event, but we will, assuming
the technology works, also
Dear all,
I had the chance to go to RDKIT UGM last week, and amongst various
discussions,
I stepped up to provide and/or organize some documentation.
During the hackhathon I had the opportunity to set up a raw list of
wishes, nothing spectacular,
but
Le 19/12/2022 à 03:12, Francois Berenger a écrit :
I _love_ the getting started with RDKit in Python document.
I went many times back to it; and it almost always (like 95% of the time)
had the example/answer I was looking for.
https://www.rdkit.org/docs/GettingStartedInPython.html
Dear all,
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