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

Uploaded
author luis
date Tue, 12 Jul 2016 12:33:33 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/galaxy_stubs/AntitargetRescorer.xml	Tue Jul 12 12:33:33 2016 -0400
@@ -0,0 +1,42 @@
+<?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: [Rescoring]-->
+<tool id="AntitargetRescorer" name="AntitargetRescorer" version="1.1.0">
+  <description>rescore w/ anti-target dock-results</description>
+  <macros>
+    <token name="@EXECUTABLE@">AntitargetRescorer</token>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="stdio"/>
+  <expand macro="requirements"/>
+  <command>AntitargetRescorer
+
+#if $param_t:
+  -t $param_t
+#end if
+#if $param_at:
+  -at $param_at
+#end if
+#if $param_o:
+  -o $param_o
+#end if
+</command>
+  <inputs>
+    <param name="param_t" type="data" format="mol2,sdf,drf" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input file w/ target dock-results" help="(-t) "/>
+    <param name="param_at" type="data" format="mol2,sdf,drf" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input file w/ anti-target dock-results" help="(-at) "/>
+  </inputs>
+  <expand macro="advanced_options"/>
+  <outputs>
+    <data name="param_o" metadata_source="param_t" format="input"/>
+  </outputs>
+  <help>This tool rescores docking output poses.
+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.
+
+As input we need:
+    * 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).
+    * a file containing the same compounds docked into the antitarget.
+
+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'.
+
+</help>
+</tool>