# HG changeset patch # User bgruening # Date 1570833342 14400 # Node ID 5f291eef9ef3321bd2ead34bdb6eb689bba01f6f # Parent 1a1600fde77aa2abfadb63d5d6e5ef0ad0f5d5b2 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6fa2a0294d615c9f267b766337dca0b2d3637219" diff -r 1a1600fde77a -r 5f291eef9ef3 rbdock.xml --- 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 @@ - + - perform protein-ligand docking with rDock rdock_macros.xml @@ -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'