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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: [Convert, combine and store]-->
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4 <tool id="DockResultMerger" name="DockResultMerger" version="1.1.0">
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5 <description>merge docking output files</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">DockResultMerger</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>DockResultMerger
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13
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14 #if $param_i:
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15 -i $param_i
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16 #end if
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17 #if $param_o:
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18 -o $param_o
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19 #end if
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20 #if $param_score:
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21 -score "$param_score"
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22 #end if
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23 #if $param_min:
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24 -min $param_min
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25 #end if
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26 #if $param_max:
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27 -max $param_max
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28 #end if
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29 #if $param_k:
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30 -k $param_k
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31 #end if
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32 #if $param_rm:
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33 -rm $param_rm
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34 #end if
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35 </command>
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36 <inputs>
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37 <param name="param_i" type="data" format="mol2,sdf,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input files" help="(-i) "/>
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38 <param name="param_score" type="text" size="30" value="score" label="score property name" help="(-score) ">
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39 <sanitizer>
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40 <valid initial="string.printable">
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41 <remove value="'"/>
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42 <remove value="""/>
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43 </valid>
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44 </sanitizer>
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45 </param>
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46 <param name="param_min" type="float" value="-30.0" label="minimal score value" help="(-min) "/>
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47 <param name="param_max" type="float" value="0.0" label="maximal score value" help="(-max) "/>
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48 <param name="param_k" type="integer" value="20" label="number of output molecules" help="(-k) "/>
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49 <param name="param_rm" type="integer" min="0" max="1" optional="True" value="0" label="remove input files after merging" help="(-rm) "/>
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50 </inputs>
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51 <expand macro="advanced_options"/>
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52 <outputs>
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53 <data name="param_o" metadata_source="param_i" format="input"/>
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54 </outputs>
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55 <help>This tool merges and sorts molecule files as generated by docking or rescoring.
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56
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57 You need to specify the property-tag name of the scores according to which the molecules should be sorted. Optionally you can filter those compounds that were assigned a score above and/or below specified thresholds. If desired, you can furthermore choose to have only the compounds with the k best scores written to the output file.
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58
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59 Output of DockResultMerger is one molecule containing the molecules found in input-files (that matched all filter criteria, if any), sorted ascendingly according to their scores.
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60
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61 </help>
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62 </tool>
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