Mercurial > repos > bitlab > plidflow
comparison PLIDflow/autodocktools_lig_plidflow.xml @ 6:795e11fac81b draft default tip
Included new tools for standardization
| author | bitlab |
|---|---|
| date | Wed, 22 Apr 2020 06:12:00 -0400 |
| parents | 6fcfa4756040 |
| children |
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| 5:97f12f7cc852 | 6:795e11fac81b |
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| 1 <tool id="autodocktools_ligand_plidflow" name="PLIDflow: AutoDock Ligand"> | |
| 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> | |
| 3 <inputs> | |
| 4 <param name="ligand_pdb" type="data" format="pdb" label="Ligand PDB file" help="The formatted receptor is written in a 'pdbqt' file."/> | |
| 5 </inputs> | |
| 6 <command><![CDATA[ | |
| 7 | |
| 8 swpath=\$(which prepare_ligand4.py) ; | |
| 9 cp ${ligand_pdb} ${ligand_pdb}.pdb ; | |
| 10 (pythonsh \$swpath -l ${ligand_pdb}.pdb -o $ligand_pdbqt) ; | |
| 11 rm ${ligand_pdb}.pdb ; | |
| 12 | |
| 13 ]]></command> | |
| 14 <outputs> | |
| 15 <data name="ligand_pdbqt" format="pdbqt" label="Ligand PDBQT file"/> | |
| 16 </outputs> | |
| 17 </tool> |