Mercurial > repos > bitlab > plidflow
diff PLIDflow/autodocktools_lig_plidflow.xml @ 6:795e11fac81b draft default tip
Included new tools for standardization
author | bitlab |
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date | Wed, 22 Apr 2020 06:12:00 -0400 |
parents | 6fcfa4756040 |
children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/PLIDflow/autodocktools_lig_plidflow.xml Wed Apr 22 06:12:00 2020 -0400 @@ -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>