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view test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log @ 4:3c8e86318a81 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
author bgruening
date Mon, 12 Feb 2018 04:23:13 -0500
parents 18dec59e29ae
children
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#################################################################
# If you used AutoDock Vina in your work, please cite:          #
#                                                               #
# O. Trott, A. J. Olson,                                        #
# AutoDock Vina: improving the speed and accuracy of docking    #
# with a new scoring function, efficient optimization and       #
# multithreading, Journal of Computational Chemistry 31 (2010)  #
# 455-461                                                       #
#                                                               #
# DOI 10.1002/jcc.21334                                         #
#                                                               #
# Please see http://vina.scripps.edu for more information.      #
#################################################################

Reading input ... done.
Setting up the scoring function ... done.
Analyzing the binding site ... done.
Using random seed: 1
Performing search ... done.
Refining results ... done.

mode |   affinity | dist from best mode
     | (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
   1          0.0      0.000      0.000
   2          0.0      3.859      6.800
   3          0.0      2.967      4.947
   4          0.0      7.373      9.992
   5          0.0     10.065     12.509
   6          0.0      9.552     11.270
   7          0.0      4.758      7.761
   8          0.0      8.908     10.819
   9          0.0      4.989      6.808
  10          0.0      6.560      9.146
  11          0.0      4.373      7.846
  12          0.0      5.905      8.469
  13          0.0     12.324     14.703
  14          0.0      5.481      8.276
  15          0.0      4.529      7.709
  16          0.0      2.548      5.281
  17          0.0      7.043      9.534
  18          0.0      5.414      7.921
  19          0.0      5.737      8.627
  20          0.0      2.715      4.755
Writing output ... done.