On 30/03/2022 03:49, Patrick Walters wrote:
One way to compare interactions (pharmacophores) in a binding site is
to use interaction fingerprints. I've had a good experience with
ProLIF.
https://github.com/chemosim-lab/ProLIF
Additionally, I know about all those open-source ones:
-
Hi Mu,
The RDKit has code for identifying pharmacophoric points and calculating
the distances between them, but there is no pharmacophore perception tool
in the core RDKit.
Best regards,
-greg
On Tue, Mar 29, 2022 at 12:25 PM Muhammad Akram
wrote:
> Hello Everybody,
>
>
>
> I am looking if
One way to compare interactions (pharmacophores) in a binding site is to
use interaction fingerprints. I've had a good experience with ProLIF.
https://github.com/chemosim-lab/ProLIF
On Tue, Mar 29, 2022 at 6:26 AM Muhammad Akram
wrote:
> Hello Everybody,
>
>
>
> I am looking if there is a way
Hello Everybody,
I am looking if there is a way to extract a pharmacophore from co-crystallized
ligand using RDKit.
Thank you so much in advance.
Kind Regards,
Mu
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