Mercurial > repos > bitlab > plidflow

diff 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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PLIDflow/vina_plidflow.xml	Tue Jan 14 06:09:42 2020 -0500
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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>