Dear RDKitters,
I would like to calculate logS (water solubility) descriptor values and until
now I haven't found out a way to do it in a straghtforward manner.
https://sourceforge.net/p/rdkit/mailman/message/31218416/
This seems to be the only somewhat relevant discussion on the topic when there
was an idea to include the LogS descriptor to rdkit, so either I'm missing it
or it, in fact, hasn't happened yet.
Do you have any idea of a relatively straightforward LogS calculation except
for the one suggested above?
Many thanks!
Cheers,
Dimitar
------------------------
Dimitar Yonchev
Research Assistant
Life Science Informatics Research Group
Bonn Aachen Institute of Information Technology
LIMES Institute
University of Bonn, Germany
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
