view PLIDflow/vina_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="vina_plidflow" name="PLIDflow: Vina">
  <description>is an open-source program for doing molecular docking.</description>
  <inputs>
	  <param name="configvina" type="data" format="csv" label="Config Vina File" help="Vina uses the same PDBQT molecular structure file format used by AutoDock for binding mode predictions."/>
  </inputs>
  <command>${__tool_directory__}/scripts/vinaoutpututility.sh $outfile $outlog $configvina ; vina --config $configvina</command>
  <outputs>
    <data name="outfile" format="csv" label="PDB out"/>
    <data name="outlog" format="csv" label="OUt log"/>
  </outputs>
</tool>