Hi Pawan,
I can suggest to use our developed module for 3D pharmacophore
representation: https://github.com/DrrDom/pmapper
I added an example to answer your particular question:
https://github.com/DrrDom/pmapper/blob/master/examples/screen_example.ipynb
Hope this will help,
Pavel.
On 20/02/2019 07:56, Greg Landrum wrote:
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 <pawan12_...@jnu.ac.in
<mailto:pawan12_...@jnu.ac.in>> 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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