diff CADDSuite-1.0.1/galaxyconfigs/tools/WaterFinder.xml @ 5:e30a41af9d2b

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0.1/galaxyconfigs/tools/WaterFinder.xml	Tue Nov 15 10:53:16 2011 -0500
@@ -0,0 +1,55 @@
+
+<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
+<tool id="waterfinder" name="WaterFinder" version="1.0.1">
+    <description>find strongly bound waters</description>
+    <command interpreter="bash"><![CDATA[../../WaterFinder 
+#if str( $rec ) != ''  and str( $rec ) != 'None' :
+   -rec "$rec"
+#end if
+#if str( $rl ) != ''  and str( $rl ) != 'None' :
+   -rl "$rl"
+#end if
+#if str( $ini ) != ''  and str( $ini ) != 'None' :
+   -ini "$ini"
+#end if
+#if str( $wat ) != ''  and str( $wat ) != 'None' :
+   -wat "$wat"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+#if str( $ai ) != ''  and str( $ai ) != 'None' :
+   -ai
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
+        <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
+        <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
+        <param name="wat" optional="true" label="input pdb-file containing water molecules (if not part of rec.-file)" type="data" format="pdb"/>
+        <param name="ai" optional="true" label="use ab-initio water search (ignore water in pdb-file), experimental!" type="boolean" truevalue="true" falsevalue=""/>
+    </inputs>
+    <outputs>
+        <data name="o" format="pdb"/>
+    </outputs>
+    <help>This tool searches for crystal waters that
+    * either interact very strongly with the receptor
+    * or that interact strongly with receptor and reference ligand, 
+      thus functioning as a water bridge.
+
+Water molecules in the pdb-structure (i.e. single oxygens) are automatically protonated and rotationally optimized before the search is done.
+
+As input we need:
+    * a file containing a protonated protein in pdb-format.
+      This file should contain water molecules that are to be evaluated by this tool.
+      However, you can also use a separate pdb-file as input for the water molecules (see below).
+    * a file containing a reference ligand.
+      This reference ligand should be located in the binding pocket.
+      Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
+    * optionally a file in pdb-format containing water molecules.
+      If you specify such a file , all water molecules appearing in the
+      protein input-file (if any) will be ignored.
+
+Output of this tool is a pdb-file containing the protein and all detected strongly bound water molecules.</help>
+</tool>
\ No newline at end of file