Mercurial > repos > bgruening > autodock_vina
changeset 3:65ffed035ca8 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
| author | bgruening |
|---|---|
| date | Sat, 04 Jun 2016 12:36:59 -0400 |
| parents | 18dec59e29ae |
| children | 3c8e86318a81 |
| files | docking.xml |
| diffstat | 1 files changed, 7 insertions(+), 7 deletions(-) [+] |
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--- a/docking.xml Fri Jun 03 16:49:49 2016 -0400 +++ b/docking.xml Sat Jun 04 12:36:59 2016 -0400 @@ -1,5 +1,5 @@ <tool id="docking" name="Docking" version="0.1.0"> - <description>- Tool to running molecular docking with Autodock Vina</description> + <description>Tool to running molecular docking with Autodock Vina</description> <requirements> <requirement type="package" version="1.1.2">autodock-vina</requirement> </requirements> @@ -10,13 +10,13 @@ vina --config "$box" --receptor "$receptor" --ligand "$ligand" --out "$file_output1" --log "$file_output2" ]]></command> <inputs> - <param type="data" name="box" format="txt" label="Box configuration: " help="Select a text file with the box configurations" /> - <param type="data" name="receptor" format="pdbqt" label="Receptor: " help="Select a receptor pdbqt file" /> - <param type="data" name="ligand" format="pdbqt" label="Ligand: " help="Select a ligand pdbqt file" /> + <param type="data" name="box" format="txt" label="Box configuration" help="Select a text file with the box configurations" /> + <param type="data" name="receptor" format="pdbqt" label="Receptor" help="Select a receptor PDBQT format. This can be prepared using the receptor preparation tool." /> + <param type="data" name="ligand" format="pdbqt" label="Ligand" help="Select a ligand PDBQT format. This can be prepared using the ligand preparation tool." /> </inputs> <outputs> - <data name="file_output1" format="pdbqt" label="#echo (os.path.splitext (str($ligand.name))[0]) + '_-_' + (os.path.splitext (str($receptor.name))[0])#.pdbqt" /> - <data name="file_output2" format="txt" label="#echo (os.path.splitext (str($ligand.name))[0]) + '_-_' + (os.path.splitext (str($receptor.name))[0])#.log" /> + <data name="file_output1" format="pdbqt" /> + <data name="file_output2" format="txt" /> </outputs> <tests> <test> @@ -168,4 +168,4 @@ <citations> <citation type="doi">10.1002/jcc.21334</citation> </citations> -</tool> \ No newline at end of file +</tool>