Dear Pymol Users! I am dealing with the analysis of the results of protein-ligand docking poses representing the multi-model pdb. I need to find a possibility (e.g. via some script that could be executed in the pymol) to compare each docking pose with the X-ray structure (loaded as the separate model in pymol) in order to find automatically the model (= docking solution) which may fit better to it (e.g. via estimating RMSD of some part of the ligand in each docking solution compared to the X-ray structure).
Assuming that the both pdbs ((docking poses, and X-ray structure)) have been superimposed (based on the protein atoms) how could I automatically switch to the model (in the ensemble) with the identical position of the ligand as in the X-ray structure? I would be grateful for any suggestions With kind regards, Enrico _______________________________________________ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe
