Mercurial > repos > bgruening > rdock_rbdock
changeset 1:eb5341ba66ca draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 2b3d8dbb80e5060a769308ed67e6149eb217ed6d"
| author | bgruening |
|---|---|
| date | Fri, 18 Oct 2019 07:07:53 -0400 (2019-10-18) |
| parents | 2fa070897782 |
| children | d7c774a83f3d |
| files | rbdock.xml |
| diffstat | 1 files changed, 4 insertions(+), 4 deletions(-) [+] |
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--- a/rbdock.xml Wed Oct 02 12:36:20 2019 -0400 +++ b/rbdock.xml Fri Oct 18 07:07:53 2019 -0400 @@ -1,4 +1,4 @@ -<tool id="rdock_rbdock" name="rDock docking" version="0.1"> +<tool id="rdock_rbdock" name="rDock docking" version="0.1.2"> <description>- perform protein-ligand docking with rDock</description> <macros> <import>rdock_macros.xml</import> @@ -15,10 +15,10 @@ #end if rbdock -i ligands.sdf -r receptor.prm -p dock.prm -n $num -o output && sdsort -n -s -fSCORE output.sd | -#if $score and $score > 0: +#if $score: sdfilter -f'\$SCORE <= $score' | #end if -#if $nscore and $nscore > 0: +#if $nscore: sdfilter -f'\$SCORE.norm <= $nscore' | #end if sdfilter -f'\$_COUNT <= $top' > '$output' @@ -34,7 +34,7 @@ <inputs> <param type="data" name="receptor" format="mol2" label="Receptor" help="Select a receptor (mol2 format)."/> <param type="data" name="active_site" format="rdock_as" label="Active site" help="Active site file"/> - <param type="data" name="ligands" format="sdf" label="Ligands" help="Ligands in SDF format"/> + <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands in SDF format (or single ligand in MOL format)"/> <param name="num" type="integer" value="10" label="Number of dockings" help="Number of poses to generate"/> <param name="top" type="integer" value="1" label="Number of best poses" help="Number of best scoring poses to keep"/> <param name="score" type="float" optional="true" label="Score filter"