Mercurial > repos > bgruening > chemfp
diff chemfp_clustering/butina_clustering.xml @ 1:43a9e7d9b24f draft
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>