Mercurial > repos > bgruening > rdock_rbdock

diff rbdock.xml @ 1:5f291eef9ef3 draft

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"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
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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'