Mercurial > repos > marpiech > norwich_tools_dock
diff rdock.xml @ 1:dc6fb5c5d4c8 draft
planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e
| author | marpiech |
|---|---|
| date | Mon, 12 Sep 2016 06:00:34 -0400 |
| parents | 75f2b4087722 |
| children | 8c2e85bb2ce9 |
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--- a/rdock.xml Tue Aug 30 03:18:58 2016 -0400 +++ b/rdock.xml Mon Sep 12 06:00:34 2016 -0400 @@ -1,5 +1,5 @@ -<tool id="rdock" name="rdock" version="1.0"> - <description>tail-to-head</description> +<tool id="rdock" name="rDock" version="1.0"> + <description>Binding Mode Prediction in Proteins/RNA</description> <command> <![CDATA[ cat $inputmol2 > inputmol2.mol2; cat $inputprm | sed "s|RECEPTOR_FILE.*|RECEPTOR_FILE inputmol2.mol2|g" | sed "s|REF_MOL.*|REF_MOL ligand.sd|g" > new.prm; @@ -13,9 +13,9 @@ ]]> </command> <inputs> - <param name="inputprm" format="prm" type="data" label="PRM file" /> - <param name="inputmol2" format="mol2" type="data" label="MOL2 file" /> - <param name="inputsd" format="sd" type="data" label="SD file" /> + <param name="inputprm" format="prm" type="data" label="receptor param file (contains active site params)" help="(-r)"/> + <param name="inputmol2" format="mol2" type="data" label="input MOL2 file" /> + <param name="inputsd" format="sd" type="data" label="input ligand SD file" help="(-i)"/> </inputs> <outputs> <data name="output_rdock" format="data" /> @@ -43,7 +43,14 @@ </test> </tests> <help> - rDock tool + <![CDATA[ + +************* +Description +************* + +rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies. + ]]> </help> <citations> <citation type="doi">doi:10.1371/journal.pcbi.1003571</citation>
