Docking Results not showing under Tables tab
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#20 Docking Results not showing under Tables tab
When I ran a Vina job yesterday, the best scores for each ligand were summarized in the Docking Results under the Tables tab in the View pane. However, when I ran another Vina job after that to try a different exhaustiveness value, the Docking Results tab did not appear under the Tables tab. Instead, I received the following error for each ligand (found in Logger tab under Controls pane):
The C++ part of the ColumnSorterList object has been deleted, attribute access no longer allowed.
I have tried restarting PyRx, but that did not help. I still had the same problem and got the same error for each of the ligands.
I previously had this same problem and got this same error when I tried to run new docking jobs with the AutoDock wizard but would re-use the AutoGrid files from a previous docking (trying to save time because grid parameters were all still the same, just different docking parameters). To get around the this problem at that time, I would have to restart PyRx and start the AutoDock wizard from scratch, creating all new grid files. As I stated above, I have not had success with restarting PyRx to get around this problem with the Vina wizard, though.
Thank you for the message and sorry about that. Would you please send me one of the Vina outputs (out.pdbqt) so I can reproduce this. These files are located under .PyRxworkspace folder in your users home directory. You can also try this on a different operating system to see if this is OS specific bug.
If I can get a remote access to this computer that would make it easier to troubleshoot this. Thank you.
Do I just send the files to you through a post on this message board?
You can email them to dallakyans at gmail.com or post them on this message board. If you post it here they will be public and anyone can see it. I can also mark this ticket private if you would like to. Can you also please post or email a screenshot that will help me troublshoot this. Thank you.
I may have inadvertently figured out what was wrong. To clear out results from previous searches, I had typically been closing the Docking Results tab. This afternoon when I was trying to replicate the problem to get the screenshots you requested, I have been forgetting to close the Docking Results tab. I have not been able to replicate the problem this afternoon. I wonder if by closing the Docking Results tab I was confusing the software when it tried to update the results from the lastest run. I will continue to monitor this.
Along the lines of your first reply to me, I did try to perform a screening on the PyRx that I have installed on my MacBook Pro on which I'm now running High Sierra (all of the other screenings have been on Linux), and I ran into the problem that another user posted in December. The version of PyRx that I have on my laptop won't load. I'll email you my order id so that I can get the newer version to fix the High Sierra problem.