Mercurial > repos > iuc > molecule_datatypes

diff mol2_to_inchi_converter.xml @ 0:85eca06eefc6 draft default tip

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author bgruening
date Thu, 15 Aug 2013 03:19:26 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/mol2_to_inchi_converter.xml	Thu Aug 15 03:19:26 2013 -0400
@@ -0,0 +1,16 @@
+<tool id="CONVERTER_mol2_to_inchi" name="MOL2 to InChI" version="1.0.0">
+    <description></description>
+    <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism>
+    <requirements>
+        <requirement type="package" version="2.3.2">openbabel</requirement>
+    </requirements>
+    <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>
+    <help>
+    </help>
+</tool>