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diff get_pubchem/get_pubchem_as_smiles.xml @ 2:b65518a007fa draft

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Uploaded
author bgruening
date Sun, 08 Sep 2013 09:42:57 -0400
parents f653fd06f055
children 021f0ef9474f
line wrap: on
line diff
--- a/get_pubchem/get_pubchem_as_smiles.xml	Wed Aug 21 03:07:12 2013 -0400
+++ b/get_pubchem/get_pubchem_as_smiles.xml	Sun Sep 08 09:42:57 2013 -0400
@@ -1,9 +1,12 @@
 <tool id="ctb_pubchem_download_as_smiles" name="PubChem Download" Version="0.1" >
   <description>as canonical SMILES</description>
+  <requirements>
+    <requirement type="package" version="2.3.2">openbabel</requirement>
+  </requirements>
   <command interpreter="python">
         get_pubchem_as_smiles.py 
             -o $pubchem_smi 
-            -p 10
+            -p 4
             2>&#38;1
   </command>
   <inputs>