Mercurial > repos > bgruening > chemfp

diff chemfp_clustering/butina_clustering.xml @ 1:43a9e7d9b24f draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit a44c0a13283e873a740eabcad04f021208290dfe-dirty
author bgruening
date Sun, 01 Nov 2015 10:27:01 -0500
parents 354d3c6bb894
children
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--- a/chemfp_clustering/butina_clustering.xml	Thu Aug 15 03:27:06 2013 -0400
+++ b/chemfp_clustering/butina_clustering.xml	Sun Nov 01 10:27:01 2015 -0500
@@ -5,11 +5,13 @@
         <requirement type="package" version="2.3.2">openbabel</requirement>
     </requirements>
     <command interpreter='python'>
-        butina_clustering.py 
-            -i $infile 
-            -t $threshold 
-            -o $outfile 
+<![CDATA[
+        butina_clustering.py
+            -i $infile
+            -t $threshold
+            -o $outfile
             -p 4
+]]>
     </command>
     <inputs>
         <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/>
@@ -26,6 +28,7 @@
         </test>
     </tests>
 <help>
+<![CDATA[
 
 
 .. class:: infomark
@@ -72,10 +75,10 @@
 * Example::
 
 	0 true singletons
-	=> 
+	=>
 
 	0 false singletons
-	=> 
+	=>
 
 	1 clusters
 	55091849 has 12 other members
@@ -91,6 +94,7 @@
 
 .. _chemfp: http://chemfp.com/
 
+]]>
  </help>
 
 </tool>