Mercurial > repos > bitlab > plidflow

view PLIDflow/eboxsize_plidflow.xml @ 4:b9e7ec4e3cde draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author bitlab
date Mon, 27 Jan 2020 07:12:19 -0500
parents 6fcfa4756040
children
line wrap: on
line source

<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>