Mercurial > repos > bitlab > plidflow
comparison PLIDflow/vina_plidflow.xml @ 2:afd5b5ffc38f draft
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author | bitlab |
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date | Tue, 14 Jan 2020 07:52:48 -0500 |
parents | 6fcfa4756040 |
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1:eda62adfc858 | 2:afd5b5ffc38f |
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1 <tool id="vina_plidflow" name="PLIDflow: Vina"> | |
2 <description>is an open-source program for doing molecular docking.</description> | |
3 <inputs> | |
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."/> | |
5 </inputs> | |
6 <command>${__tool_directory__}/scripts/vinaoutpututility.sh $outfile $outlog $configvina ; vina --config $configvina</command> | |
7 <outputs> | |
8 <data name="outfile" format="csv" label="PDB out"/> | |
9 <data name="outlog" format="csv" label="OUt log"/> | |
10 </outputs> | |
11 </tool> |