Dear Markus,
there is currently no such implementation in the native RDKit.
But you might take a look here: https://durrantlab.pitt.edu/dimorphite-dl/
Cheers,
Paul
Prof. Dr. Paul Czodrowski
Computational Chemical Biology
TU Dortmund University
Faculty of Chemistry and Chemical Biology
Dear RDKitters,
we are hiring (PhD student and PostDoc level), more information can be found
here:
https://www.czodrowskilab.org/s/Waldmann-Czodrowski.pdf
Spread the word and/or apply!
Cheers,
Paul
Prof. Dr. Paul Czodrowski
Computational Chemical Biology
TU Dortmund University
Faculty of
Dear RDKitters,
I would like to depict the MACCSkeys, but the visualization does not work as
expected:
from rdkit.Chem import MACCSkeys
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
sma = MACCSkeys.smartsPatts[131][0]
sma_mol = Chem.MolFromSmarts(sma)
In the Jupyter
An: "Czodrowski, Paul"
Cc: "rdkit-discuss@lists.sourceforge.net"
Betreff: Re: [Rdkit-discuss] History of RDKit
What do you mean by "non-historic"? Do you mean something more up-to-date than
that? There is a slide like that in most of my UGM "state of the toolkit&q
Dear RDKitters,
I’m using RDKit (of course!) for my “Data Science for Chemistry and Chemical
Biology” class.
Is anyone aware of a historic RDKit overview which is a bit more non-historic
like this wonderful slide deck:
I’m not sure if you are asking about T5 Informatics: for me, it would be
absolutely fine that it goes through T5 Informatics. In terms of legal aspects,
there might be a conflict of interest (between Greg/RDKit and Greg/T5
Informatics), but I’m not sure about this..
If it was of any help: what
Dear James,
Ad 1) Paolo Tosco did an integration of openMM and also was able to run a MD
within Jupyter (partly covering (3)). Here is a link:
https://github.com/rdkit/UGM_2017/blob/master/Presentations/Tosco_RDKit_OpenMM_integration.pdf
Ad 2) About 5 years ago, James Davidson presented at the
Dear RDKitters,
thank you very much for your helpful comments. I just updated conda itself, but
this did not help. Will dig into this further .. stay tuned for updates ..
Cheers,
Paul
Von: Good Eats
Datum: Donnerstag, 7. Februar 2019 um 15:26
An: "Czodrowski, Paul"
Cc: Taka Ser
: 2018.03.3.0-py35h04f5b5a_1 rdkit -->
2018.03.4-py35h557c172_0 conda-forge
Cheers,
Paul
Von: Taka Seri
Datum: Donnerstag, 7. Februar 2019 um 12:43
An: "Czodrowski, Paul"
Cc: "rdkit-discuss@lists.sourceforge.net"
Betreff: Re: [Rdkit-discuss] conda install rdk
Dear RDKitters,
in my python3.5 conda environment on macOS, I’m running rdkit version
2018.03.3.0. I would like to update it to 2018.09, but simply “conda update
rdkit” or “conda update -c rdkit rdkit” does not help.
Any help/comment would be highly appreciated.
Cheers,
Paul
Wichtiger
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