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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
596 stars 209 forks source link

H-bond term #311

Open h4RkhW8t53e opened 4 months ago

h4RkhW8t53e commented 4 months ago

Hi, Thank you for all the hard work put into the making AutoDock Vina great! I have a small sugestion, if possible, to make the Hydrogen-bonding score term accessible by including it Vina.score/energies report or in the output files. Sometimes this could be useful for filtering. Currently, it is possible to calculate it by rescoring with all weights apart from the H-bond weight set to zero, but perhaps this could be simplified or there is a better solution already? Many thanks for your consideration! N

diogomart commented 4 months ago

Hi, Regrettably, we dropped this functionality with v1.2.*. The easiest would be to re-score (--score_only) with vina 1.1.2.

h4RkhW8t53e commented 4 months ago

Okay, thank you for your quick reply!