Re: [Rdkit-discuss] 3D pharmacophore-based screening

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

Hi Pawan,

There are a lot of different variables here that could change how you
approach the problem, so it's difficult to give a general answer.

Nik Stiefl did a tutorial a couple of years ago that might be helpful to
you:
https://github.com/rdkit/UGM_2016/blob/master/Notebooks/Stiefl_RDKitPh4FullPublication.ipynb

-greg


On Tue, Feb 19, 2019 at 2:50 PM PAWAN KUMAR <paw...@jn...> wrote:

> I am new to rdkit package and want to use the rdkit functionality to
> screen the chemical database using 3D pharmacophore features.
> I have pharmacophore features with inter-feature distances and coordinate
> information.
> Will you please provide me some demo example regarding that so that I can
> use this for my set of compounds.
>
> --
> ~thanks and regard
> PAWAN KUMAR
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