Mercurial > repos > bitlab > plidflow
comparison PLIDflow/eboxsize_plidflow.xml @ 0:6fcfa4756040 draft
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| author | bitlab |
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| date | Tue, 14 Jan 2020 06:09:42 -0500 |
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| -1:000000000000 | 0:6fcfa4756040 |
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| 1 <tool id="eboxsize_plidflow" name="PLIDflow: eBoxSize"> | |
| 2 <description>is a tool to customize the box size for individual query ligands in order to maximize the accuracy of molecular docking.</description> | |
| 3 <inputs> | |
| 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."/> | |
| 5 </inputs> | |
| 6 <command> <![CDATA[ | |
| 7 swpath=\$(which eBoxSize-1.1.pl) ; | |
| 8 cp $ligand_pdbqt ${ligand_pdbqt}.pdbqt ; | |
| 9 (perl \$swpath ${ligand_pdbqt}.pdbqt ) > $eboxsizedata ; | |
| 10 rm ${ligand_pdbqt}.pdbqt ; | |
| 11 ]]></command> | |
| 12 <outputs> | |
| 13 <data name="eboxsizedata" format="txt" label="OptimalSizeBox out"/> | |
| 14 </outputs> | |
| 15 </tool> |