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1 <tool id="autodocktools_ligand_plidflow" name="PLIDflow: AutoDock Ligand">
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2 <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>
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3 <inputs>
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4 <param name="ligand_pdb" type="data" format="pdb" label="Ligand PDB file" help="The formatted receptor is written in a 'pdbqt' file."/>
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5 </inputs>
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6 <command><![CDATA[
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7
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8 swpath=\$(which prepare_ligand4.py) ;
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9 cp ${ligand_pdb} ${ligand_pdb}.pdb ;
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10 (pythonsh \$swpath -l ${ligand_pdb}.pdb -o $ligand_pdbqt) ;
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11 rm ${ligand_pdb}.pdb ;
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12
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13 ]]></command>
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14 <outputs>
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15 <data name="ligand_pdbqt" format="pdbqt" label="Ligand PDBQT file"/>
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16 </outputs>
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17 </tool>
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