Mercurial > repos > bitlab > plidflow
diff PLIDflow/autodocktools_lig_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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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/PLIDflow/autodocktools_lig_plidflow.xml Tue Jan 14 06:09:42 2020 -0500 @@ -0,0 +1,17 @@ +<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>