Hi Dimitar,
I put an RDKit implementation of the ESOL method from the original paper by
Delaney on my GitHub site.
I also refit the coefficients to maximize performance with the RDKit
calculated descriptors.
https://github.com/PatWalters/solubility
Note that solubility prediction is a really hard problem and ESOL is, at
best, a crude approximation.
Even measuring solubility is difficult, see this and other papers by
Mitchell for more information.
https://pubs.acs.org/doi/abs/10.1021/mp500103r
Best,
Pat
On Thu, Aug 30, 2018 at 5:28 AM Dimitar Yonchev <
dimitar.g.yonc...@hotmail.com> wrote:
> 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
>
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