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diff PLIDflow/eboxsize_plidflow.xml @ 0:6fcfa4756040 draft

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author bitlab
date Tue, 14 Jan 2020 06:09:42 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PLIDflow/eboxsize_plidflow.xml	Tue Jan 14 06:09:42 2020 -0500
@@ -0,0 +1,15 @@
+<tool id="eboxsize_plidflow" name="PLIDflow: eBoxSize">
+  <description>is a tool to customize the box size for individual query ligands in order to maximize the accuracy of molecular docking.</description>
+  <inputs>
+	  <param name="ligand_pdbqt" type="data" format="pdbqt" label="Ligand PDBQT file" help="eboxSize returns a single number that is the optimal edge length of a cubic docking box."/>
+  </inputs>
+  <command> <![CDATA[
+	  swpath=\$(which eBoxSize-1.1.pl) ;
+	  cp $ligand_pdbqt ${ligand_pdbqt}.pdbqt ;
+	  (perl \$swpath ${ligand_pdbqt}.pdbqt ) > $eboxsizedata ;
+	  rm ${ligand_pdbqt}.pdbqt ;
+  ]]></command>
+  <outputs>
+    <data name="eboxsizedata" format="txt" label="OptimalSizeBox out"/>
+  </outputs>
+</tool>