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planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/main/tools/smina/ commit d96cd7ee9c686c185b6734aa08ab5a891cc44149-dirty
author earlhaminst
date Mon, 03 Mar 2025 17:46:43 +0000
parents 7c0bb0c48a27
children
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   _______  _______ _________ _        _______ 
  (  ____ \(       )\__   __/( (    /|(  ___  )
  | (    \/| () () |   ) (   |  \  ( || (   ) |
  | (_____ | || || |   | |   |   \ | || (___) |
  (_____  )| |(_)| |   | |   | (\ \) ||  ___  |
        ) || |   | |   | |   | | \   || (   ) |
  /\____) || )   ( |___) (___| )  \  || )   ( |
  \_______)|/     \|\_______/|/    )_)|/     \|


smina is based off AutoDock Vina. Please cite appropriately.

Weights      Terms
-0.035579    gauss(o=0,_w=0.5,_c=8)
-0.005156    gauss(o=3,_w=2,_c=8)
0.840245     repulsion(o=0,_c=8)
-0.035069    hydrophobic(g=0.5,_b=1.5,_c=8)
-0.587439    non_dir_h_bond(g=-0.7,_b=0,_c=8)
1.923        num_tors_div

Using random seed: 1000

mode |   affinity | dist from best mode
     | (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1       -10.9      0.000      0.000    
2       -10.8      2.596      3.684    
3       -10.5      2.869      4.597    
4       -10.4      2.255      3.321    
5       -10.1      2.651      3.907