# HG changeset patch
# User bgruening
# Date 1571396873 14400
# Node ID eb5341ba66ca319de6dd8f74e56f2a86f603a5b2
# Parent  2fa0708977829535a4a5313e6f6833e243acab5e
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 2b3d8dbb80e5060a769308ed67e6149eb217ed6d"

diff -r 2fa070897782 -r eb5341ba66ca rbdock.xml
--- 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"