Mercurial > repos > bitlab > plidflow

diff PLIDflow/eboxsize_plidflow.xml @ 6:795e11fac81b draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Included new tools for standardization
author bitlab
date Wed, 22 Apr 2020 06:12:00 -0400
parents 6fcfa4756040
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PLIDflow/eboxsize_plidflow.xml	Wed Apr 22 06:12:00 2020 -0400
@@ -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>