Mercurial > repos > bgruening > rdock_rbdock
changeset 1:5f291eef9ef3 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6fa2a0294d615c9f267b766337dca0b2d3637219"
| author | bgruening |
|---|---|
| date | Fri, 11 Oct 2019 18:35:42 -0400 |
| parents | 1a1600fde77a |
| children | bad150d12198 |
| files | rbdock.xml |
| diffstat | 1 files changed, 3 insertions(+), 3 deletions(-) [+] |
line wrap: on
line diff
--- a/rbdock.xml Wed Oct 02 12:33:51 2019 -0400 +++ b/rbdock.xml Fri Oct 11 18:35:42 2019 -0400 @@ -1,4 +1,4 @@ -<tool id="rdock_rbdock" name="rDock docking" version="0.1"> +<tool id="rdock_rbdock" name="rDock docking" version="0.1.1"> <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'