diff spectral_hk.xml @ 0:8c1250a8e9bc draft

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/spectral_hk.xml	Thu Dec 05 18:35:25 2013 -0500
@@ -0,0 +1,39 @@
+<tool id="spectral_hk" name="Spectral Hk" version="0.1.0">
+    <description>Convert InChIs to spectral hashkeys</description>
+    <requirements>
+        <requirement type="package" version="0.1">spectral_hk</requirement>
+    </requirements>
+    <command>
+        spectral_hk $input > $output
+    </command>
+    <stdio>
+        <exit_code range="1:" level="fatal" description="Error occurred. Please check Tool Standard Error" />
+        <exit_code range=":-1" level="fatal" description="Error occurred. Please check Tool Standard Error" />
+    </stdio>
+    <inputs>
+        <param format="inchi" name="input" type="data" label="Input File" />
+    </inputs>
+    <outputs>
+        <data format="tab" name="output" />
+    </outputs>
+    <tests>
+      <test>
+          <param name="input" value="molecules.inchi" />
+          <output name="output" file="result_spectral_hk.tab" compare="sim_size" />
+      </test>
+    </tests>
+    <help>
+**What it does**
+
+Spectral_hk converts InChIs into spectral hash codes. A spectral hash code is a 30-character (150-bit) alphanumeric hash string that uniquely encodes an InChI. See the following example:
+
+.. image:: $PATH_TO_IMAGES/bild.png
+
+DMLC7QBAS17P7JKN43WHM2J1VA67GL
+
+**References**
+
+ - https://bitbucket.org/ncgc/spectral_hk/overview
+ - http://tripod.nih.gov/
+    </help>
+</tool>