# HG changeset patch
# User bgruening
# Date 1557249572 14400
# Node ID 7198475e0755a960bac5b41265b5dbfb37782219
# Parent  b0a28a5fd4311b4aa92ce308d5b112dbeeb284be
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab commit ed9b6859de648aa5f7cde483732f5df20aaff90e

diff -r b0a28a5fd431 -r 7198475e0755 confab.xml
--- a/confab.xml	Sat May 20 08:31:30 2017 -0400
+++ b/confab.xml	Tue May 07 13:19:32 2019 -0400
@@ -13,6 +13,7 @@
         -i ${infile.ext}
         -o sdf
         --confab
+        --verbose
         --rcutoff $RMSD
         --ecutoff $energy
         --conf $conformers
@@ -21,12 +22,12 @@
 ]]>
     </command>
     <inputs>
-        <param name="infile" type="data" format="sdf,mol2" label="Input molecule with 3D coordinates" help="Dataset missing? See TIP below"/>
-        <param name='RMSD' type='float' value='0.5' label='RMSD cutoff (in Angstrom)' />
-        <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' />
-        <param name='conformers' type='integer' value='100' label='Max number of conformers to test' />
+        <param name="infile" type="data" format="sdf,mol2" label="Input molecule with 3D coordinates in SDF or MOL2 format" help="Dataset missing? See TIP below"/>
+        <param name='RMSD' type='float' value='0.5' label='RMSD cutoff (Å)' help='Minimum RMSD deviation from the original conformation in order to be classified as a separate conformer.'/>
+        <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' help='Minimum energy difference to the original conformation in order to be classified as a separate conformer.'/>
+        <param name='conformers' type='integer' value='1000000' label='Max number of conformers to test' />
         <param name='first_conformer' type='boolean' truevalue='--original' falsevalue=''
-            label='Include the input conformation as the first conformer' />
+            label='Include the input conformation as the first conformer' help='If yes, the original conformation is included in the output file'/>
     </inputs>
     <outputs>
         <data format="sdf" name="outfile" label="${tool.name} on ${on_string}"/>
@@ -48,9 +49,9 @@
 
 **What this tool does**
 
-Confab_ is a conformation generator. The algorithm starts with an input 3D structure which, after some initialisation steps, is used to generate multiple conformers which are filtered on-the-fly to identify diverse low energy conformers.
+Confab_ is a conformation generator. The algorithm starts with an input 3D structure which, after some initialization steps, is used to generate multiple conformers, which are filtered on-the-fly to identify diverse low-energy conformers.
 
-.. _Confab: https://code.google.com/p/confab/
+.. _Confab: https://open-babel.readthedocs.io/en/latest/3DStructureGen/multipleconformers.html#confab
 
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