Re: [Rdkit-discuss] logD

[Greg L. <gre...@gm...>]

Hi Adrian,

On Fri, Aug 22, 2014 at 10:11 AM, Adrian Jasiński <jas...@gm...
> 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