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chandkc / X-ESS

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Docking job completed, But Docking score is not generated and Analysis window is not opening #144

Closed ADHITHYA46 closed 2 months ago

ADHITHYA46 commented 9 months ago

OS: Windows (V2.1.0) Linux (PRinS3_V_2_1_0_Ubuntu_2020_64x) Application: X-ESS (Docking)

Issue: For the protein files with missing Hydrogen atoms, Docking Jobs are getting completed and all the files are getting generated except the docking score. In the software user is unable to navigate to the analysis window.

Suggestion: There should be a check for input protein file to confirm whether the Missing Hydrogen atoms are added properly.

chandkc commented 9 months ago

@prescienceit If no H-bonds b/w protein and ligand, the contribution towards the docking score would be 0. Check if it is so. If H-Bonds=0; notify user.

prescienceit commented 2 months ago

Already Solved in the previous version