Mercurial > repos > bgruening > rdock_rbdock

annotate rbdock.xml @ 3:1709d2c3dc20 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 9ffbed897a816616ac05c479dcff75103cf9a7e8"
author bgruening
date Tue, 17 Mar 2020 09:26:29 -0400
parents bad150d12198
children a428230b38f6
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
2
bad150d12198 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 2b3d8dbb80e5060a769308ed67e6149eb217ed6d"
bgruening
parents: 1
diff changeset
1 <tool id="rdock_rbdock" name="rDock docking" version="0.1.2">
0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
2 <description>- perform protein-ligand docking with rDock</description>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
3 <macros>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
4 <import>rdock_macros.xml</import>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
5 </macros>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
6 <expand macro="requirements"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
7 <command><![CDATA[
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
8 ln -s '$active_site' receptor.as &&
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
9 ln -s '$receptor' receptor.mol2 &&
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
10 ln -s $receptor_prm receptor.prm &&
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
11 #if $name == 'Y':
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
12 sdmodify -f_REC '$ligands' > ligands.sdf &&
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
13 #else
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
14 ln -s '$ligands' ligands.sdf &&
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
15 #end if
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
16 rbdock -i ligands.sdf -r receptor.prm -p dock.prm -n $num -o output &&
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
17 sdsort -n -s -fSCORE output.sd |
1
5f291eef9ef3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6fa2a0294d615c9f267b766337dca0b2d3637219"
bgruening
parents: 0
diff changeset
18 #if $score:
0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
19 sdfilter -f'\$SCORE <= $score' |
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
20 #end if
1
5f291eef9ef3 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6fa2a0294d615c9f267b766337dca0b2d3637219"
bgruening
parents: 0
diff changeset
21 #if $nscore:
0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
22 sdfilter -f'\$SCORE.norm <= $nscore' |
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
23 #end if
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
24 sdfilter -f'\$_COUNT <= $top' > '$output'
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
25 ]]></command>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
26
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
27 <configfiles>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
28 <configfile name="receptor_prm">RBT_PARAMETER_FILE_V1.00
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
29 RECEPTOR_FILE receptor.mol2
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
30 RECEPTOR_FLEX 3.0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
31 </configfile>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
32 </configfiles>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
33
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
34 <inputs>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
35 <param type="data" name="receptor" format="mol2" label="Receptor" help="Select a receptor (mol2 format)."/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
36 <param type="data" name="active_site" format="rdock_as" label="Active site" help="Active site file"/>
2
bad150d12198 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 2b3d8dbb80e5060a769308ed67e6149eb217ed6d"
bgruening
parents: 1
diff changeset
37 <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands in SDF format (or single ligand in MOL format)"/>
0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
38 <param name="num" type="integer" value="10" label="Number of dockings" help="Number of poses to generate"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
39 <param name="top" type="integer" value="1" label="Number of best poses" help="Number of best scoring poses to keep"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
40 <param name="score" type="float" optional="true" label="Score filter"
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
41 help="Exclude poses with score greater than this value"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
42 <param name="nscore" type="float" optional="true" label="Normalised score filter"
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
43 help="Exclude poses with normalised score greater than this value"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
44 <param name="name" type="boolean" label="Generate name field" truevalue="Y" falsevalue="N" checked="false"
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
45 help="Generate the name field (first line) for cases where this is empty"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
46 </inputs>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
47 <outputs>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
48 <data name="output" format="sdf" label="rDock on ${on_string}"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
49 </outputs>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
50 <tests>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
51 <test>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
52 <param name="receptor" value="receptor.mol2"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
53 <param name="ligands" value="ligands_names.sdf"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
54 <param name="active_site" value="receptor.as"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
55 <param name="num" value="3"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
56 <param name="top" value="1"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
57 <param name="name" value="false"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
58 <output name="output">
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
59 <assert_contents>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
60 <has_text text="Rbt.Current_Directory"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
61 </assert_contents>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
62 </output>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
63 </test>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
64 <test>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
65 <param name="receptor" value="receptor.mol2"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
66 <param name="ligands" value="ligands_nonames.sdf"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
67 <param name="active_site" value="receptor.as"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
68 <param name="num" value="3"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
69 <param name="top" value="1"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
70 <param name="name" value="true"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
71 <output name="output">
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
72 <assert_contents>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
73 <has_text text="Rbt.Current_Directory"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
74 </assert_contents>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
75 </output>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
76 </test>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
77 <test>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
78 <param name="receptor" value="receptor.mol2"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
79 <param name="ligands" value="ligands_names.sdf"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
80 <param name="active_site" value="receptor.as"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
81 <param name="num" value="1"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
82 <param name="score" value="10"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
83 <param name="nscore" value="1"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
84 <param name="name" value="false"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
85 <output name="output">
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
86 <assert_contents>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
87 <has_text text="Rbt.Current_Directory"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
88 </assert_contents>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
89 </output>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
90 </test>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
91 </tests>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
92 <help><![CDATA[
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
93
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
94 .. class:: infomark
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
95
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
96 This tool performs protein-ligand docking using the rDock program.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
97 See http://rdock.sourceforge.net/ for more details about rDock and associated programs.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
98
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
99 -----
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
100
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
101 .. class:: infomark
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
102
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
103 **Inputs**
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
104
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
105 1. The protein receptor to dock into as a file in Mol2 format.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
106 2. The active site definition as a file as generated by the rbcavity tool.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
107 3. A set of ligands (collection or single file) to dock as a file in SDF format.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
108 4. The number of docking poses to generate (integer).
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
109 5. The number of best scoring dockings to keep (integer).
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
110 6. The max score that is allowed. Poses with scores greater than this are excluded (float, optional).
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
111 7. The max normalised score (the score normalised by the number of heavy atoms) that is allowed.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
112 Poses with normalised scores greater than this are excluded (float, optional).
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
113 8. Optionally generate the name field in the ligands SDF (this is the first line in the entry).
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
114 This field must be present and be unique for sorting and filtering to work. If your results contain only one record
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
115 then the name field is probably absent and must be generated.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
116
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
117 You will need to perform some test dockings to establish suitable values for the score filters.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
118 The score is a number with lower values being better. Values can be negative.
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
119
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
120 -----
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
121
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
122 .. class:: infomark
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
123
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
124 **Outputs**
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
125
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
126 An SDF file is produced as output. The binding affinity scores are contained within the SDF file.::
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
127
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
128 1-pyrimethamine
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
129 rDOCK(R) 3D
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
130 libRbt.so/2013.1/901 2013/11/27
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
131 21 22 0 0 0 0 0 0 0 0999 V2000
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
132 -5.1897 17.8912 17.9590 N 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
133 -3.9121 17.9973 18.3210 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
134 -3.2404 19.1465 18.3804 N 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
135 -3.8989 20.2829 18.0453 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
136 -5.2389 20.2802 17.6553 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
137 -5.8448 19.0235 17.6464 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
138 -5.9601 21.5065 17.2850 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
139 -6.2108 22.5074 18.2382 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
140 -6.8903 23.6771 17.8851 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
141 -7.3267 23.8556 16.5746 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
142 -7.0903 22.8744 15.6151 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
143 -6.4107 21.7051 15.9695 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
144 -3.2455 16.8582 18.6507 N 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
145 -7.1550 18.8446 17.2393 N 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
146 -8.1626 25.2957 16.1391 Cl 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
147 -2.9891 22.1828 19.5033 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
148 -3.1112 21.5771 18.1096 C 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
149 -2.2766 16.9101 18.9273 H 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
150 -3.7237 15.9703 18.6154 H 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
151 -7.8809 19.3992 17.6807 H 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
152 -7.4159 17.8951 16.9940 H 0 0 0 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
153 1 2 2 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
154 1 6 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
155 2 3 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
156 2 13 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
157 3 4 2 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
158 4 5 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
159 4 17 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
160 5 6 2 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
161 5 7 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
162 6 14 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
163 7 8 2 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
164 7 12 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
165 8 9 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
166 9 10 2 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
167 10 11 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
168 10 15 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
169 11 12 2 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
170 13 18 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
171 13 19 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
172 14 20 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
173 14 21 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
174 16 17 1 0 0 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
175 M END
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
176 > <CHROM.0>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
177 -177.71086620,1.45027861,170.39044546,46.02877151,68.76956623,70.55425150
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
178
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
179 > <CHROM.1>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
180 -81.34718191,-65.90186149,129.45748660,-5.61305786,21.23281353,17.50152835
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
181 0.96119776,0.49809360,-3.12917831
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
182
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
183 > <Rbt.Current_Directory>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
184 /home/timbo/github/im/docking-validation/targets/dhfr/expts/vs-simple-rdock
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
185
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
186 > <Rbt.Executable>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
187 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
188
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
189 > <Rbt.Library>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
190 libRbt.so (2013.1, Build901 2013/11/27)
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
191
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
192 > <Rbt.Parameter_File>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
193 /rDock_2013.1/data/scripts/dock.prm
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
194
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
195 > <Rbt.Receptor>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
196 receptor.prm
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
197
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
198 > <SCORE>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
199 0.445364
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
200
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
201 > <SCORE.INTER>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
202 8.4
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
203
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
204 > <SCORE.INTER.CONST>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
205 1
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
206
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
207 > <SCORE.INTER.POLAR>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
208 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
209
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
210 > <SCORE.INTER.REPUL>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
211 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
212
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
213 > <SCORE.INTER.ROT>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
214 3
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
215
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
216 > <SCORE.INTER.VDW>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
217 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
218
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
219 > <SCORE.INTER.norm>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
220 0.494118
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
221
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
222 > <SCORE.INTRA>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
223 -1.38672
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
224
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
225 > <SCORE.INTRA.DIHEDRAL>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
226 -0.818539
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
227
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
228 > <SCORE.INTRA.DIHEDRAL.0>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
229 6.01924
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
230
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
231 > <SCORE.INTRA.POLAR>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
232 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
233
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
234 > <SCORE.INTRA.POLAR.0>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
235 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
236
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
237 > <SCORE.INTRA.REPUL>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
238 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
239
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
240 > <SCORE.INTRA.REPUL.0>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
241 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
242
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
243 > <SCORE.INTRA.VDW>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
244 -0.977448
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
245
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
246 > <SCORE.INTRA.VDW.0>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
247 -1.0079
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
248
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
249 > <SCORE.INTRA.norm>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
250 -0.0815716
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
251
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
252 > <SCORE.RESTR>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
253
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
254 > <SCORE.RESTR.norm>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
255 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
256
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
257 > <SCORE.SYSTEM>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
258 -6.56792
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
259
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
260 > <SCORE.SYSTEM.CONST>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
261 0
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
262
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
263 > <SCORE.SYSTEM.DIHEDRAL>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
264 1.50415
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
265
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
266 > <SCORE.SYSTEM.POLAR>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
267 -2.3289
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
268
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
269 > <SCORE.SYSTEM.VDW>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
270 0.59827
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
271
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
272 > <SCORE.SYSTEM.norm>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
273 -0.386348
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
274
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
275 > <SCORE.heavy>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
276 17
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
277
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
278 > <SCORE.norm>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
279 0.0261979
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
280
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
281 $$$$
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
282
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
283 ]]></help>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
284 <expand macro="citations"/>
1a1600fde77a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff changeset
285 </tool>