Re: [Rdkit-discuss] pharmacophore

2022-03-29 Thread Francois Berenger
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: -

Re: [Rdkit-discuss] pharmacophore

2022-03-29 Thread Greg Landrum
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

Re: [Rdkit-discuss] pharmacophore

2022-03-29 Thread Patrick Walters
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

[Rdkit-discuss] pharmacophore

2022-03-29 Thread Muhammad Akram
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 ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net