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

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/galaxy_stubs/InteractionConstraintDefiner.xml	Tue Jul 12 12:33:33 2016 -0400
@@ -0,0 +1,54 @@
+<?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: [Docking]-->
+<tool id="InteractionConstraintDefiner" name="InteractionConstraintDefiner" version="1.1.0">
+  <description>define interaction constraint</description>
+  <macros>
+    <token name="@EXECUTABLE@">InteractionConstraintDefiner</token>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="stdio"/>
+  <expand macro="requirements"/>
+  <command>InteractionConstraintDefiner
+
+#if $param_res:
+  -res     "$param_res"
+#end if
+#if $param_s:
+  -s $param_s
+#end if
+#if $param_p:
+  -p $param_p
+#end if
+#if $param_o:
+  -o $param_o
+#end if
+#if $param_option:
+  -option $param_option
+#end if
+</command>
+  <inputs>
+    <param name="param_res" type="text" size="30" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="residue ID" help="(-res) ">
+      <sanitizer>
+        <valid initial="string.printable">
+          <remove value="'"/>
+          <remove value="&quot;"/>
+        </valid>
+      </sanitizer>
+    </param>
+    <param name="param_s" type="float" value="0.0" label="desired minimal interation (score) between ligand and specified residue(s)" help="(-s) "/>
+    <param name="param_p" type="float" value="0.0" label="penalty value" help="(-p) "/>
+    <param name="param_option" type="data" format="ini" optional="True" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input configuration file" help="(-option) "/>
+  </inputs>
+  <expand macro="advanced_options"/>
+  <outputs>
+    <data name="param_o" format="ini"/>
+  </outputs>
+  <help>This tool allows to define interaction constraints for docking or scoring.
+
+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: &lt;chain-ID&gt;:&lt;residue-ID&gt;, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17.
+
+Output of this tool is a ini-file that contains the desired interaction constraint.
+
+</help>
+</tool>