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view PLIDflow/eboxsize_plidflow.xml @ 2:afd5b5ffc38f draft

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author bitlab
date Tue, 14 Jan 2020 07:52:48 -0500
parents 6fcfa4756040
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<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>