Mercurial > repos > bitlab > plidflow

annotate PLIDflow/vina_plidflow.xml @ 0:6fcfa4756040 draft

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author bitlab
date Tue, 14 Jan 2020 06:09:42 -0500
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1 <tool id="vina_plidflow" name="PLIDflow: Vina">
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2 <description>is an open-source program for doing molecular docking.</description>
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3 <inputs>
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4 <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."/>
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5 </inputs>
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6 <command>${__tool_directory__}/scripts/vinaoutpututility.sh $outfile $outlog $configvina ; vina --config $configvina</command>
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7 <outputs>
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8 <data name="outfile" format="csv" label="PDB out"/>
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9 <data name="outlog" format="csv" label="OUt log"/>
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10 </outputs>
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11 </tool>