diff mol2gspan.xml @ 1:5f97004c7f57 draft

Uploaded
author bgruening
date Tue, 15 Apr 2014 12:44:17 -0400
parents 18eb78773d87
children ec22d245d224
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line diff
--- a/mol2gspan.xml	Tue Oct 29 11:15:59 2013 -0400
+++ b/mol2gspan.xml	Tue Apr 15 12:44:17 2014 -0400
@@ -1,20 +1,15 @@
-<tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.1">
+<tool id="bg_mol2gspan" name="Molecule to gSpan" version="0.2">
     <description>converter</description>
     <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10" shared_inputs="" merge_outputs="outfile"></parallelism>
     <requirements>
         <requirement type="package" version="2.3.2">openbabel</requirement>
         <requirement type="set_environment">MOL2GSPAN_SCRIPT_PATH</requirement>
     </requirements>
-    <command>
-
-        #if $infile.ext == 'sdf':
-            python \$MOL2GSPAN_SCRIPT_PATH/mol2gspan.py --infile $infile --outfile $outfile
-
-        #else:
-            obabel -i $infile.ext -o sdf $infile ---errorlevel 1 | python \$MOL2GSPAN_SCRIPT_PATH/mol2gspan.py --infile - --outfile $outfile
-
-        #end if
-
+    <command interpreter="python">
+        mol2gspan.py 
+            --infile $infile
+            --outfile $outfile
+            --format $infile.ext
     </command>
     <inputs>
         <param format="smi,sdf,mol,inchi,mol2" name="infile" type="data"