Mercurial > repos > bgruening > openbabel

diff filter/ob_remIons.xml @ 2:125da3a296ca draft default tip
Uploaded
author: bgruening
date: Wed, 15 Jul 2015 12:13:08 -0400
parents: 527ecd2fc500
--- a/filter/ob_remIons.xml	Wed Aug 21 03:06:02 2013 -0400
+++ b/filter/ob_remIons.xml	Wed Jul 15 12:13:08 2015 -0400
@@ -5,10 +5,12 @@
         <requirement type="package" version="2.3.2">openbabel</requirement>
     </requirements>
     <command interpreter="python">
+<![CDATA[
     ob_remIons.py
       -i "${infile}"
       -iformat "${infile.ext}"
       -o "${outfile}"
+]]>
     </command>
     <inputs>
         <param name="infile" type="data" format="sdf,mol,mol2,cml,inchi,smi" label="Select input file with multiple molecules"/>
@@ -23,6 +25,7 @@
         </test>
     </tests>
     <help>
+<![CDATA[
 
 .. class:: infomark
 
@@ -37,7 +40,7 @@
 **Hint**
 
 | Only the **largest fragment** on every molecule is extracted.
-| 
+|
 | Only molecules with more than 5 heavy atoms are parsed.
 
 -----
@@ -58,5 +61,6 @@
 
 .. _`Open Babel`: http://openbabel.org/wiki/Main_Page
 
+]]>
     </help>
 </tool>