
Dear ChimeraX users! I would like to use ChimeraX to calculate protein-ligand contacts established in docking calculations for the ensemble of the docking solutions (88 conformations of the ligand saved in multi-model format). Basically using the GUI of the UCSF Chimera previously I could do the following routine for the analysis of docking results: 1. Open the protein PDB 2. Use the Surface/Binding Analysis > ViewDock tool to open the docking poses 3. Using the Model Panel, select all docking poses 4. Use the Surface/Binding Analysis > FindHBond tool to locate all H-bonds. Make sure to check "Only find H-bonds with at least 1 end selected". You can check "write information to file" to save the H-bonds. May I adapt this protocol with the ChimeraX to perform such computing in batch (no-gui mode)? What should be the differences in the commands between Chimera and ChimeraX ( I've already seen that ViewDock is available in the ChimeraX as well...) Many thanks in advance! Cheers Enrico