--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/rdkit_descriptors.xml	Sat Apr 27 09:01:41 2013 -0400
@@ -0,0 +1,49 @@
+<tool id="ctb_rdkit_describtors" name="Descriptors" version="0.1">
+    <description>calculated with RDKit</description>
+    <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism>
+    <requirements>
+        <requirement type="package" version="2012_12_1">rdkit</requirement>
+    </requirements>
+    <command interpreter="python">rdkit_descriptors.py -i "${infile}" --iformat "${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="header" type="boolean" label="Include the descriptor name as header" truevalue="--header" falsevalue="" checked="false" />
+    </inputs>
+    <outputs>
+        <data format="tabular" name="outfile" />
+    </outputs>
+    <tests>
+    </tests>
+    <help>
+
+.. class:: infomark
+
+**TIP:** If your data is not in SD- or SMILES format, use the pencil icon on your dataset to convert your data
+
+-----
+
+**Example**
+
+- Input file::
+
+    - SD-Format (http://en.wikipedia.org/wiki/Chemical_table_file)
+    - SMILES Format (http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification)
+
+- Result::
+
+
+http://code.google.com/p/rdkit/wiki/DescriptorsInTheRDKit
+http://rdkit.org/Python_Docs/rdkit.Chem.Descriptors-module.html
+
+
+-----
+
+
+**Cite**
+
+Greg Landrum
+[1] RDKit: Open-source cheminformatics; http://www.rdkit.org
+
+
+    </help>
+</tool>