diff galaxy_stubs/DockResultMerger.xml @ 2:605370bc1def draft default tip

Uploaded
author luis
date Tue, 12 Jul 2016 12:33:33 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/galaxy_stubs/DockResultMerger.xml	Tue Jul 12 12:33:33 2016 -0400
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+<?xml version='1.0' encoding='UTF-8'?>
+<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
+<!--Proposed Tool Section: [Convert, combine and store]-->
+<tool id="DockResultMerger" name="DockResultMerger" version="1.1.0">
+  <description>merge docking output files</description>
+  <macros>
+    <token name="@EXECUTABLE@">DockResultMerger</token>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="stdio"/>
+  <expand macro="requirements"/>
+  <command>DockResultMerger
+
+#if $param_i:
+  -i $param_i
+#end if
+#if $param_o:
+  -o $param_o
+#end if
+#if $param_score:
+  -score     "$param_score"
+#end if
+#if $param_min:
+  -min $param_min
+#end if
+#if $param_max:
+  -max $param_max
+#end if
+#if $param_k:
+  -k $param_k
+#end if
+#if $param_rm:
+  -rm $param_rm
+#end if
+</command>
+  <inputs>
+    <param name="param_i" type="data" format="mol2,sdf,drf" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input files" help="(-i) "/>
+    <param name="param_score" type="text" size="30" value="score" label="score property name" help="(-score) ">
+      <sanitizer>
+        <valid initial="string.printable">
+          <remove value="'"/>
+          <remove value="&quot;"/>
+        </valid>
+      </sanitizer>
+    </param>
+    <param name="param_min" type="float" value="-30.0" label="minimal score value" help="(-min) "/>
+    <param name="param_max" type="float" value="0.0" label="maximal score value" help="(-max) "/>
+    <param name="param_k" type="integer" value="20" label="number of output molecules" help="(-k) "/>
+    <param name="param_rm" type="integer" min="0" max="1" optional="True" value="0" label="remove input files after merging" help="(-rm) "/>
+  </inputs>
+  <expand macro="advanced_options"/>
+  <outputs>
+    <data name="param_o" metadata_source="param_i" format="input"/>
+  </outputs>
+  <help>This tool merges and sorts molecule files as generated by docking or rescoring.
+
+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.
+
+ 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.
+
+</help>
+</tool>