diff butina_clustering.xml @ 7:0d88631bb7de draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e

--- a/butina_clustering.xml	Fri Mar 23 03:26:33 2018 -0400
+++ b/butina_clustering.xml	Tue May 07 13:32:50 2019 -0400
@@ -1,7 +1,7 @@
-<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina Clustering" version="0.2">
+<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina clustering" version="1.5">
     <description>of molecular fingerprints</description>
     <requirements>
-        <requirement type="package" version="1.1p1">chemfp</requirement>
+        <requirement type="package" version="1.5">chemfp</requirement>
         <requirement type="package" version="2.4.1">openbabel</requirement>
     </requirements>
     <command detect_errors="exit_code">
@@ -14,8 +14,8 @@
 ]]>
     </command>
     <inputs>
-        <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/>
-        <param name='threshold' type='float' value='0.8'/>
+        <param name="infile" type="data" format="fps" label="Fingerprint dataset" help="Dataset missing? See TIP below"/>
+        <param name='threshold' type='float' label='Threshold' value='0.8'/>
     </inputs>
     <outputs>
         <data format="tabular" name="outfile"/>
@@ -35,7 +35,7 @@
 
 **What this tool does**
 
-Unsupervised non-hierarchical clustering method based on the Taylor-Butina algorithm, which guarantees that every cluster contains molecules which are within a distance cutoff of the central molecule. This tool is based on the chemfp_ project.
+Unsupervised non-hierarchical clustering of molecular fingerprints, based on the Taylor-Butina algorithm, which guarantees that every cluster contains molecules which are within a distance cutoff of the central molecule. This tool is based on the chemfp_ project.
 
 .. _chemfp: http://chemfp.com/
 
@@ -89,5 +89,6 @@
  </help>
     <citations>
         <citation type="doi">10.1186/1758-2946-5-S1-P36</citation>
+        <citation type="doi">10.1021/ci9803381</citation>
     </citations>
 </tool>