Mercurial > repos > bgruening > openbabel

diff modify/remove_protonation_state.xml @ 2:125da3a296ca draft default tip
Uploaded
author: bgruening
date: Wed, 15 Jul 2015 12:13:08 -0400
parents: 527ecd2fc500
--- a/modify/remove_protonation_state.xml	Wed Aug 21 03:06:02 2013 -0400
+++ b/modify/remove_protonation_state.xml	Wed Jul 15 12:13:08 2015 -0400
@@ -5,11 +5,13 @@
         <requirement type="package" version="2.3.2">openbabel</requirement>
     </requirements>
     <command interpreter='python'>
+<![CDATA[
     remove_protonation_state.py
         -i $infile
         -o $outfile
         --iformat "${infile.ext}"
-        2>&#38;1
+        2>&1
+]]>
     </command>
     <inputs>
         <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/>
@@ -22,6 +24,7 @@
         </test>
     </tests>
     <help>
+<![CDATA[
 
 .. class:: infomark
 
@@ -39,5 +42,6 @@
 
 .. _Open Babel: http://openbabel.org/wiki/Main_Page
 
+]]>
     </help>
 </tool>