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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: [Docking]-->
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4 <tool id="InteractionConstraintDefiner" name="InteractionConstraintDefiner" version="1.1.0">
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5 <description>define interaction constraint</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">InteractionConstraintDefiner</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>InteractionConstraintDefiner
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13
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14 #if $param_res:
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15 -res "$param_res"
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16 #end if
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17 #if $param_s:
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18 -s $param_s
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19 #end if
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20 #if $param_p:
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21 -p $param_p
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22 #end if
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23 #if $param_o:
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24 -o $param_o
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25 #end if
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26 #if $param_option:
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27 -option $param_option
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28 #end if
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29 </command>
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30 <inputs>
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31 <param name="param_res" type="text" size="30" value="<class 'CTDopts.CTDopts._Null'>" label="residue ID" help="(-res) ">
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32 <sanitizer>
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33 <valid initial="string.printable">
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34 <remove value="'"/>
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35 <remove value="""/>
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36 </valid>
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37 </sanitizer>
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38 </param>
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39 <param name="param_s" type="float" value="0.0" label="desired minimal interation (score) between ligand and specified residue(s)" help="(-s) "/>
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40 <param name="param_p" type="float" value="0.0" label="penalty value" help="(-p) "/>
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41 <param name="param_option" type="data" format="ini" optional="True" value="<class 'CTDopts.CTDopts._Null'>" label="input configuration file" help="(-option) "/>
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42 </inputs>
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43 <expand macro="advanced_options"/>
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44 <outputs>
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45 <data name="param_o" format="ini"/>
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46 </outputs>
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47 <help>This tool allows to define interaction constraints for docking or scoring.
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48
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49 The constraint to be created will enforce a specified minimal interaction between ligands and the specified residue(s) of the receptor. Please specify residue IDs in the following manner: <chain-ID>:<residue-ID>, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17.
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50
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51 Output of this tool is a ini-file that contains the desired interaction constraint.
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52
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53 </help>
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54 </tool>
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