Mercurial > repos > bgruening > rxdock_rbdock

annotate rbdock.xml @ 2:35c1897c7211 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
author bgruening
date Wed, 03 Jun 2020 16:54:48 +0000
parents 8bb574e2a321
children 13b5641d07ea
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35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
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1 <tool id="rxdock_rbdock" name="rxDock docking" version="0.1.5" profile="19.01">
0
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2 <description>- perform protein-ligand docking with rxDock</description>
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3 <macros>
1
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4 <import>rxdock_macros.xml</import>
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5 </macros>
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6 <expand macro="requirements"/>
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7 <command><![CDATA[
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8 ln -s '$active_site' receptor.as &&
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9 ln -s '$receptor' receptor.mol2 &&
1
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10
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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11 #if $custom_rec.custom_rec_select == 'true':
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12 ## simple check that the receptor file name is correct
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13 grep -q 'RECEPTOR_FILE receptor.mol2' $custom_rec.prm_file || (echo "Error: a custom receptor.prm file must contain the line 'RECEPTOR_FILE receptor.mol2'" >&2 && exit 1) &&
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14 ln -s '$custom_rec.prm_file' receptor.prm &&
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15 #else
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16 ln -s '$receptor_prm' receptor.prm &&
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17 #end if
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18
0
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19 #if $name == 'Y':
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20 sdmodify -f_REC '$ligands' > ligands.sdf &&
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21 #else
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22 ln -s '$ligands' ligands.sdf &&
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23 #end if
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24
2
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25 rbdock -i ligands.sdf
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26 -r receptor.prm
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27 -p dock.prm
0
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28 -n '$num'
2
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29 -o rdock_output
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30 #if $seed:
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31 -s '$seed'
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32 #end if
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33 &&
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34
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35 cat rdock_output.sd
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36
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37 #if $filter.filter_select == "filter":
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38 #if $filter.score:
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39 | sdfilter -f'\$SCORE <= ${filter.score}'
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40 #end if
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41 #if $filter.nscore:
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42 | sdfilter -f'\$SCORE.norm <= ${filter.nscore}'
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43 #end if
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44 #if $filter.top
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45 | sdsort -n -s -fSCORE | sdfilter -f'\$_COUNT <= $filter.top'
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46 #end if
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47 #end if
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48
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49 > '$output'
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50
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51 ]]></command>
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52
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53 <configfiles>
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54 <configfile name="receptor_prm">RBT_PARAMETER_FILE_V1.00
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55 RECEPTOR_FILE receptor.mol2
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56 #if $custom_rec.custom_rec_select == 'false':
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57 RECEPTOR_FLEX $custom_rec.flex
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58 #end if
0
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59 </configfile>
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60 </configfiles>
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61
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62 <inputs>
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63 <param type="data" name="receptor" format="mol2" label="Receptor" help="Select a receptor (mol2 format)."/>
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64 <param type="data" name="active_site" format="rdock_as" label="Active site" help="Active site file"/>
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65 <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands in SDF format (or single ligand in MOL format)"/>
1
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66 <conditional name="custom_rec">
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67 <param name="custom_rec_select" type="select" label="Use a custom receptor.prm file?" help="Useful for more advanced use-cases, such as tethered docking.">
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68 <option value="true">Use custom receptor.prm file</option>
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69 <option value="false" selected="true">Use default options (no user upload required)</option>
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70 </param>
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71 <when value="true">
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72 <param type="data" name="prm_file" format="txt" label="Receptor prm file" help="Note the file must contain the line 'RECEPTOR_FILE receptor.mol2', else the tool will fail."/>
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73 </when>
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74 <when value="false">
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75 <param name="flex" type="float" value="3.0" min="0.0" label="Receptor flex" help="Value for RECEPTOR_FLEX (default 3)"/>
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76 </when>
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77 </conditional>
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78
0
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79 <param name="num" type="integer" value="10" label="Number of dockings" help="Number of poses to generate"/>
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80 <conditional name="filter">
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81 <param name="filter_select" type="select" label="Filter the docking results" help="Using sdfilter">
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82 <option value="filter">Show filter options</option>
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83 <option value="no_filter">No filtering</option>
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84 </param>
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85 <when value="filter">
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86 <param name="score" type="float" optional="true" label="Score filter"
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87 help="Exclude poses with score greater than this value"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
88 <param name="nscore" type="float" optional="true" label="Normalised score filter"
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
89 help="Exclude poses with normalised score greater than this value"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
90 <param name="top" type="integer" value="1" optional="true" min="1" label="Number of best poses"
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
91 help="Number of best scoring poses to keep"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
92 </when>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
93 <when value="no_filter"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
94 </conditional>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
95 <param name="name" type="boolean" label="Generate name field" truevalue="Y" falsevalue="N" checked="false"
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
96 help="Generate the name field (first line) for cases where this is empty"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
97 <param argument="-seed" type="integer" optional="true" label="Random seed" help=""/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
98 </inputs>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
99 <outputs>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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diff changeset
100 <data name="output" format="sdf" label="rxDock on ${on_string}"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
101 </outputs>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
102 <tests>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
103 <!-- broken ligand test -->
2
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
104 <test>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
105 <param name="receptor" value="receptor.mol2"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
106 <param name="ligands" value="broken_ligand.sdf"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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diff changeset
107 <param name="active_site" value="receptor.as"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
108 <param name="num" value="3"/>
1
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
bgruening
parents: 0
diff changeset
109 <param name="flex" value="3"/>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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diff changeset
110 <param name="seed" value="3"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
111 <conditional name="filter">
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
112 <param name="filter_select" value="filter"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
113 <param name="top" value="1"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
114 </conditional>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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parents:
diff changeset
115 <param name="name" value="false"/>
2
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
116 <output name="output">
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
117 <assert_contents>
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
118 <has_text text="Rbt.Current_Directory"/>
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
119 <has_n_lines n="181"/>
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
120 <has_text_matching expression="^([^\$]+?\$\$\$\$){1}?$"/>
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
121 </assert_contents>
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
122 </output>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
123 </test>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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diff changeset
124 <test>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
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diff changeset
125 <param name="receptor" value="receptor.mol2"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
126 <param name="ligands" value="ligands_names.sdf"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
127 <param name="active_site" value="receptor.as"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
128 <param name="num" value="3"/>
1
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
bgruening
parents: 0
diff changeset
129 <param name="flex" value="3"/>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
130 <param name="seed" value="3"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
131 <conditional name="filter">
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
132 <param name="filter_select" value="filter"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
133 <param name="top" value="1"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
134 </conditional>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
135 <param name="name" value="false"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
136 <output name="output">
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
137 <assert_contents>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
138 <has_text text="Rbt.Current_Directory"/>
2
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
139 <has_n_lines n="352"/>
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
140 <has_text_matching expression="^([^\$]+?\$\$\$\$){2}?$"/>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
141 </assert_contents>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
142 </output>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
143 </test>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
144 <test>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
145 <param name="receptor" value="receptor.mol2"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
146 <param name="ligands" value="ligands_nonames.sdf"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
147 <param name="active_site" value="receptor.as"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
148 <param name="num" value="3"/>
1
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
bgruening
parents: 0
diff changeset
149 <param name="flex" value="3"/>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
150 <param name="seed" value="3"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
151 <conditional name="filter">
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
152 <param name="filter_select" value="filter"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
153 <param name="top" value="1"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
154 </conditional>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
155 <param name="name" value="true"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
156 <output name="output">
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
157 <assert_contents>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
158 <has_text text="Rbt.Current_Directory"/>
2
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
159 <has_n_lines n="352"/>
35c1897c7211 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 4a2d8ff54cacd0a755154760729058ab3cf28ee1"
bgruening
parents: 1
diff changeset
160 <has_text_matching expression="^([^\$]+?\$\$\$\$){2}?$"/>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
161 </assert_contents>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
162 </output>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
163 </test>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
164 <!-- no filter test -->
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
165 <test>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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parents:
diff changeset
166 <param name="receptor" value="receptor.mol2"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
167 <param name="ligands" value="ligands_nonames.sdf"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
168 <param name="active_site" value="receptor.as"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
169 <param name="num" value="3"/>
1
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
bgruening
parents: 0
diff changeset
170 <param name="flex" value="3"/>
0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
171 <param name="seed" value="3"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
172 <conditional name="filter">
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
173 <param name="filter_select" value="no_filter"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
174 </conditional>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
175 <param name="name" value="true"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
176 <output name="output">
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
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177 <assert_contents>
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178 <has_text text="Rbt.Current_Directory"/>
2
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179 <has_n_lines n="1056"/>
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180 <has_text_matching expression="^([^\$]+?\$\$\$\$){6}?$"/>
0
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181 </assert_contents>
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182 </output>
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183 </test>
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184 <test>
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185 <param name="receptor" value="receptor.mol2"/>
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186 <param name="ligands" value="ligands_names.sdf"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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187 <param name="active_site" value="receptor.as"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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188 <param name="num" value="1"/>
1
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189 <param name="flex" value="3"/>
0
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190 <param name="seed" value="3"/>
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191 <conditional name="filter">
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192 <param name="filter_select" value="filter"/>
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193 <param name="score" value="10"/>
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194 <param name="nscore" value="1"/>
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195 </conditional>
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196 <param name="name"/>
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197 <output name="output">
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198 <assert_contents>
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199 <has_text text="Rbt.Current_Directory"/>
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200 <has_n_lines n="355"/>
2
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201 <has_text_matching expression="^([^\$]+?\$\$\$\$){2}?$"/>
0
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202 </assert_contents>
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203 </output>
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204 </test>
1
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205 <!-- test with custom receptor.prm -->
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206 <test>
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207 <param name="receptor" value="receptor.mol2"/>
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208 <param name="ligands" value="ligands_names.sdf"/>
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209 <param name="active_site" value="receptor.as"/>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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210 <param name="custom_rec_select" value="true"/>
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211 <param name="prm_file" value="receptor.prm"/>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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212 <param name="num" value="1"/>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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213 <param name="seed" value="3"/>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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214 <conditional name="filter">
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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215 <param name="filter_select" value="filter"/>
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216 <param name="score" value="10"/>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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217 <param name="nscore" value="1"/>
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218 </conditional>
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219 <param name="name"/>
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220 <output name="output">
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221 <assert_contents>
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222 <has_text text="Rbt.Current_Directory"/>
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223 <has_n_lines n="355"/>
2
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224 <has_text_matching expression="^([^\$]+?\$\$\$\$){2}?$"/>
1
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225 </assert_contents>
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226 </output>
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227 </test>
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228 <!-- test with custom but broken receptor.prm -->
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229 <test expect_failure="true" expect_exit_code="1">
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230 <param name="receptor" value="receptor.mol2"/>
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231 <param name="ligands" value="ligands_names.sdf"/>
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232 <param name="active_site" value="receptor.as"/>
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233 <param name="custom_rec_select" value="true"/>
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234 <param name="prm_file" value="wrong_receptor.prm"/>
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235 <param name="num" value="1"/>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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236 <param name="seed" value="3"/>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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237 <conditional name="filter">
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238 <param name="filter_select" value="no_filter"/>
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239 </conditional>
8bb574e2a321 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit e9c627440028cfd2c743462927672e0c5e3576aa"
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240 <param name="name"/>
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241 </test>
0
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242 </tests>
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243 <help><![CDATA[
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244
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245 .. class:: infomark
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246
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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247 This tool performs protein-ligand docking using the rxDock program.
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248 See https://www.rxdock.org for more details about rxDock and associated programs.
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249
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250 -----
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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251
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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252 .. class:: infomark
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253
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254 **Inputs**
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255
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256 1. The protein receptor to dock into as a file in Mol2 format.
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257 2. The active site definition as a file as generated by the rbcavity tool.
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258 3. A set of ligands (collection or single file) to dock as a file in SDF format.
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259 4. The number of docking poses to generate (integer).
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260 5. The number of best scoring dockings to keep (integer).
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261 6. The max score that is allowed. Poses with scores greater than this are excluded (float, optional).
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262 7. The max normalised score (the score normalised by the number of heavy atoms) that is allowed.
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263 Poses with normalised scores greater than this are excluded (float, optional).
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264 8. Optionally generate the name field in the ligands SDF (this is the first line in the entry).
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265 This field must be present and be unique for sorting and filtering to work. If your results contain only one record
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
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diff changeset
266 then the name field is probably absent and must be generated.
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
267
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
268 You will need to perform some test dockings to establish suitable values for the score filters.
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
269 The score is a number with lower values being better. Values can be negative.
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
270
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
271 -----
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
272
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
273 .. class:: infomark
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
274
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
275 **Outputs**
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
276
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
277 An SDF file is produced as output. The binding affinity scores are contained within the SDF file.::
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
278
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
279 1-pyrimethamine
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
280 rDOCK(R) 3D
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
281 libRbt.so/2013.1/901 2013/11/27
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
282 21 22 0 0 0 0 0 0 0 0999 V2000
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
283 -5.1897 17.8912 17.9590 N 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
284 -3.9121 17.9973 18.3210 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
285 -3.2404 19.1465 18.3804 N 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
286 -3.8989 20.2829 18.0453 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
287 -5.2389 20.2802 17.6553 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
288 -5.8448 19.0235 17.6464 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
289 -5.9601 21.5065 17.2850 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
290 -6.2108 22.5074 18.2382 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
291 -6.8903 23.6771 17.8851 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
292 -7.3267 23.8556 16.5746 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
293 -7.0903 22.8744 15.6151 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
294 -6.4107 21.7051 15.9695 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
295 -3.2455 16.8582 18.6507 N 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
296 -7.1550 18.8446 17.2393 N 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
297 -8.1626 25.2957 16.1391 Cl 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
298 -2.9891 22.1828 19.5033 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
299 -3.1112 21.5771 18.1096 C 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
300 -2.2766 16.9101 18.9273 H 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
301 -3.7237 15.9703 18.6154 H 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
302 -7.8809 19.3992 17.6807 H 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
303 -7.4159 17.8951 16.9940 H 0 0 0 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
304 1 2 2 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
305 1 6 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
306 2 3 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
307 2 13 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
308 3 4 2 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
309 4 5 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
310 4 17 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
311 5 6 2 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
312 5 7 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
313 6 14 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
314 7 8 2 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
315 7 12 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
316 8 9 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
317 9 10 2 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
318 10 11 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
319 10 15 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
320 11 12 2 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
321 13 18 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
322 13 19 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
323 14 20 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
324 14 21 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
325 16 17 1 0 0 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
326 M END
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
327 > <CHROM.0>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
328 -177.71086620,1.45027861,170.39044546,46.02877151,68.76956623,70.55425150
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
329
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
330 > <CHROM.1>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
331 -81.34718191,-65.90186149,129.45748660,-5.61305786,21.23281353,17.50152835
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
332 0.96119776,0.49809360,-3.12917831
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
333
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
334 > <Rbt.Current_Directory>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
335 /home/timbo/github/im/docking-validation/targets/dhfr/expts/vs-simple-rdock
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
336
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
337 > <Rbt.Executable>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
338 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
339
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
340 > <Rbt.Library>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
341 libRbt.so (2013.1, Build901 2013/11/27)
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
342
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
343 > <Rbt.Parameter_File>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
344 /rDock_2013.1/data/scripts/dock.prm
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
345
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
346 > <Rbt.Receptor>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
347 receptor.prm
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
348
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
349 > <SCORE>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
350 0.445364
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
351
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
352 > <SCORE.INTER>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
353 8.4
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
354
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
355 > <SCORE.INTER.CONST>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
356 1
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
357
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
358 > <SCORE.INTER.POLAR>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
359 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
360
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
361 > <SCORE.INTER.REPUL>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
362 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
363
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
364 > <SCORE.INTER.ROT>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
365 3
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
366
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
367 > <SCORE.INTER.VDW>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
368 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
369
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
370 > <SCORE.INTER.norm>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
371 0.494118
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
372
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
373 > <SCORE.INTRA>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
374 -1.38672
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
375
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
376 > <SCORE.INTRA.DIHEDRAL>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
377 -0.818539
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
378
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
379 > <SCORE.INTRA.DIHEDRAL.0>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
380 6.01924
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
381
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
382 > <SCORE.INTRA.POLAR>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
383 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
384
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
385 > <SCORE.INTRA.POLAR.0>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
386 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
387
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
388 > <SCORE.INTRA.REPUL>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
389 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
390
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
391 > <SCORE.INTRA.REPUL.0>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
392 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
393
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
394 > <SCORE.INTRA.VDW>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
395 -0.977448
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
396
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
397 > <SCORE.INTRA.VDW.0>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
398 -1.0079
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
399
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
400 > <SCORE.INTRA.norm>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
401 -0.0815716
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
402
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
403 > <SCORE.RESTR>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
404
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
405 > <SCORE.RESTR.norm>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
406 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
407
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
408 > <SCORE.SYSTEM>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
409 -6.56792
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
410
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
411 > <SCORE.SYSTEM.CONST>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
412 0
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
413
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
414 > <SCORE.SYSTEM.DIHEDRAL>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
415 1.50415
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
416
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
417 > <SCORE.SYSTEM.POLAR>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
418 -2.3289
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
419
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
420 > <SCORE.SYSTEM.VDW>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
421 0.59827
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
422
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
423 > <SCORE.SYSTEM.norm>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
424 -0.386348
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
425
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
426 > <SCORE.heavy>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
427 17
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
428
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
429 > <SCORE.norm>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
430 0.0261979
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
431
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
432 $$$$
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
433
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
434 ]]></help>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
435 <expand macro="citations"/>
20687b626ba0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
bgruening
parents:
diff changeset
436 </tool>