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Skipping worng pdbqt file

PostPosted: Thu Jan 07, 2016 12:00 pm
by sam
I am using Autodock vina on pyrx 0.8 on windows.While performining virtual screening the main problem I encountered was the whenever a file with missing atom comes,pyrx stops.Can you tell me how can I fix this so that it automatically shifts to next ligand without stopping?

Re: Skipping worng pdbqt file

PostPosted: Thu Jan 07, 2016 3:59 pm
by sargis
sam wrote:I am using Autodock vina on pyrx 0.8 on windows.While performining virtual screening the main problem I encountered was the whenever a file with missing atom comes,pyrx stops.Can you tell me how can I fix this so that it automatically shifts to next ligand without stopping?

If you have Python coding experience you can apply these changes to your local version of PyRx/vinaWizard.py. Otherwise, I recommend getting pyrx 0.9 that can automatically shift to next ligand without stopping.