Hi Adrian,
On Fri, Aug 22, 2014 at 10:11 AM, Adrian Jasiński <[email protected]
> wrote:
> Hi,
>
> Is there a way to calculate *distribution-coefficient* *(logD)* for a
> compound?
> I'm interested in calculation at PH 7.4 for some compounds.
>
>
Calculating logD normally is done using a combination of a predicted logp
and a predicted pka.
The RDKit, unfortunately, does not have a pka calculator, so a logd model
is not currently possible.
-greg
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