diff PLIDflow/autodocktools_lig_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/autodocktools_lig_plidflow.xml	Tue Jan 14 06:09:42 2020 -0500
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+<tool id="autodocktools_ligand_plidflow" name="PLIDflow: AutoDock Ligand">
+  <description>AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.</description>
+  <inputs>
+	  <param name="ligand_pdb" type="data" format="pdb" label="Ligand PDB file" help="The formatted receptor is written in a 'pdbqt' file."/>
+  </inputs>
+  <command><![CDATA[
+
+	  swpath=\$(which prepare_ligand4.py) ; 
+	  cp ${ligand_pdb} ${ligand_pdb}.pdb ; 
+	  (pythonsh \$swpath -l ${ligand_pdb}.pdb -o $ligand_pdbqt) ;
+	  rm ${ligand_pdb}.pdb ;
+
+	 ]]></command>
+  <outputs>
+    <data name="ligand_pdbqt" format="pdbqt" label="Ligand PDBQT file"/>
+  </outputs>
+</tool>