Right, thank you very much Elaine! Cheers, Enrico
чт, 31 мар. 2022 г. в 18:29, Elaine Meng meng@cgl.ucsf.edu:
Hello, ChimeraX doesn't have options for those specific tasks -- instead you would need to write your own script(s) to post-process the output log file. Best, Elaine
Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco
On Mar 31, 2022, at 2:49 AM, Enrico Martinez via ChimeraX-users chimerax-users@cgl.ucsf.edu wrote:
Dear ChimeraX users! Another question related to the analysis of the multi-model pdb obtained from protein-ligand docking calculations. I am using ChimeraX to visualise protein-ligand interactions between each pose predicted by docking and protein in my script:
# calculate H-bond in first 10 frames of the multi-model pdb hbonds #1.1-10&protein restrict #1.1-${hb_poses}&ligand coordsets false interModel false makePseudobonds false log true intraRes false saveFile output.log
Is it possible to print (or save somewhere?) the number of the state that has
- the maximal number of the hydrogen bonds?
- has a particular hydrogen bond of my interest?
Cheers, Enrico