diff qed/silicos_qed.xml @ 9:6e6b05e75a3f

several updates to the silics-it repository

--- a/qed/silicos_qed.xml	Sat May 25 12:56:15 2013 -0400
+++ b/qed/silicos_qed.xml	Sun May 26 16:50:00 2013 +0200
@@ -6,7 +6,12 @@
     <requirement type="package" version="2012_12_1">rdkit</requirement>
     <requirement type="package" version="1.7.1">numpy</requirement>
   </requirements>
-  <command interpreter="python">qed.py -i "${infile}" --method "${method}" -o "${outfile}" $header 2>&#38;1</command>
+  <command interpreter="python">
+    qed.py -i "${infile}" 
+        --method "${method}" 
+        --iformat ${infile.ext} 
+        -o "${outfile}" $header 2>&#38;1
+  </command>
   <inputs>
     <param format="smi,sdf" name="infile" type="data" label="Molecule data in SD- or SMILES-format" help="Dataset missing? See TIP below"/>
     <param name="method" type="select" label="Method">