just as an update of my first topic.
Is there any possibility to associate any plugin or external tool
(rdkit) to calculate pharmacophore model for each docking pose loaded
in multi-model format (i) as well as for the ligand in X-ray structure
(ii) and then compare i with ii in order to find instan
Hello Joel,
Actually I am using VINA that indeed provides us with these RMSD
values. However the goal is to compare the docking poses with the
X-ray structure containing another (but very similar in terms of the
functional groups) ligand.
I've already tried some pymol built-in commands like pair_fi
Hi Enrico,
Which docking protocol are you using as this may already have RMSD to a
reference ligand and presentation of best poses (based on scoring)
Joel
-Original Message-
From: Enrico Martinez
Sent: Friday, 25 March 2022 2:11 AM
To: pymol-users
Subject: [PyMOL] Analysis of docking
