Mercurial > repos > bitlab > plidflow

annotate PLIDflow/eboxsize_plidflow.xml @ 2:afd5b5ffc38f draft

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author bitlab
date Tue, 14 Jan 2020 07:52:48 -0500
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1 <tool id="eboxsize_plidflow" name="PLIDflow: eBoxSize">
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2 <description>is a tool to customize the box size for individual query ligands in order to maximize the accuracy of molecular docking.</description>
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3 <inputs>
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4 <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."/>
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5 </inputs>
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6 <command> <![CDATA[
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7 swpath=\$(which eBoxSize-1.1.pl) ;
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8 cp $ligand_pdbqt ${ligand_pdbqt}.pdbqt ;
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9 (perl \$swpath ${ligand_pdbqt}.pdbqt ) > $eboxsizedata ;
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10 rm ${ligand_pdbqt}.pdbqt ;
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11 ]]></command>
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12 <outputs>
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13 <data name="eboxsizedata" format="txt" label="OptimalSizeBox out"/>
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14 </outputs>
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15 </tool>