Mercurial > repos > bitlab > plidflow
view PLIDflow/autodocktools_lig_plidflow.xml @ 4:b9e7ec4e3cde draft
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author | bitlab |
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date | Mon, 27 Jan 2020 07:12:19 -0500 |
parents | 6fcfa4756040 |
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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>