Mercurial > repos > bgruening > chemical_datatypes

diff datatypes/mol2_to_inchi_converter.xml @ 0:af7b6c6ee439 draft

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author bgruening
date Tue, 25 Dec 2012 05:16:25 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/datatypes/mol2_to_inchi_converter.xml	Tue Dec 25 05:16:25 2012 -0500
@@ -0,0 +1,15 @@
+<tool id="CONVERTER_mol2_to_inchi" name="MOL2 to InChI" version="1.0.0">
+    <description></description>
+    <command >obabel -imol2 $input -oinchi -O $output -e 2>&#38;1</command>
+    <inputs>
+        <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/>
+    </inputs>
+    <outputs>
+        <data name="output" format="inchi"/>
+    </outputs>
+    <requirements>
+        <requirement type="binary">obabel</requirement>
+    </requirements>
+    <help>
+    </help>
+</tool>