diff test-data/output_smina @ 0:7c0bb0c48a27 draft default tip

planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/master/tools/smina/ commit b0a69750ca69548162f9b660eb45fc70c1e4f319-dirty

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/output_smina	Tue May 08 19:08:15 2018 -0400
@@ -0,0 +1,30 @@
+   _______  _______ _________ _        _______ 
+  (  ____ \(       )\__   __/( (    /|(  ___  )
+  | (    \/| () () |   ) (   |  \  ( || (   ) |
+  | (_____ | || || |   | |   |   \ | || (___) |
+  (_____  )| |(_)| |   | |   | (\ \) ||  ___  |
+        ) || |   | |   | |   | | \   || (   ) |
+  /\____) || )   ( |___) (___| )  \  || )   ( |
+  \_______)|/     \|\_______/|/    )_)|/     \|
+
+
+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