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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
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3 <!--Proposed Tool Section: [Rescoring]-->
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4 <tool id="AntitargetRescorer" name="AntitargetRescorer" version="1.1.0">
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5 <description>rescore w/ anti-target dock-results</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">AntitargetRescorer</token>
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8 <import>macros.xml</import>
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9 </macros>
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10 <expand macro="stdio"/>
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11 <expand macro="requirements"/>
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12 <command>AntitargetRescorer
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13
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14 #if $param_t:
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15 -t $param_t
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16 #end if
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17 #if $param_at:
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18 -at $param_at
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19 #end if
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20 #if $param_o:
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21 -o $param_o
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22 #end if
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23 </command>
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24 <inputs>
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25 <param name="param_t" type="data" format="mol2,sdf,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input file w/ target dock-results" help="(-t) "/>
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26 <param name="param_at" type="data" format="mol2,sdf,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input file w/ anti-target dock-results" help="(-at) "/>
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27 </inputs>
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28 <expand macro="advanced_options"/>
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29 <outputs>
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30 <data name="param_o" metadata_source="param_t" format="input"/>
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31 </outputs>
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32 <help>This tool rescores docking output poses.
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33 AntitargetRescoring can be used to try to enhance target specificity. Therefore, dock your compounds into your target of interest and into a (very) different protein and supply the docking results here. All compounds that received a very good antitarget-score will thus be penalized, i.e. they will have a much worse score within the output file.
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34
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35 As input we need:
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36 * a file containing the compounds that are to be rescored. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). Those compound should have been docket into the specified protein (i.e. the target).
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37 * a file containing the same compounds docked into the antitarget.
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38
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39 Output of this tool is a file in the same format as the input ligand file containing all compounds with scores obtained by rescoring in form of a property 'antitarget_rescore'.
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40
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41 </help>
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42 </tool>
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