ADL: Error: calculation of the number of hydrogen bonds

Jeff Saxon jmsstarlight at gmail.com
Fri Dec 11 01:51:36 PST 2020


Dear AutoDock users,

I am using summary_results4.py script to recluster docking poses of
the ligand and compute the number of hydrogen bonds with the receptor.
Using PDB of the protein as well as resulted DLG file with all docking
poses, I have the following error:

found  0  hydrogen bonds

Unable to assign HYB type to atom N

Unable to assign HYB type to atom N

found  0  hydrogen bonds

Unable to assign HYB type to atom N

Unable to assign HYB type to atom N

found  0  hydrogen bonds

Unable to assign HYB type to atom N

Unable to assign HYB type to atom N

found  0  hydrogen bonds

Unable to assign HYB type to atom N

Unable to assign HYB type to atom N

found  0  hydrogen bonds

Unable to assign HYB type to atom N

Unable to assign HYB type to atom N

...

Although I am pretty sure that there is no problem with my input
filles and the PDB of the receptor matches the ligand poses, I have
not found a possibility to resolve this issue.

J.




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