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comparison spectral_hk.xml @ 0:8c1250a8e9bc draft

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author bgruening
date Thu, 05 Dec 2013 18:35:25 -0500
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1 <tool id="spectral_hk" name="Spectral Hk" version="0.1.0">
2 <description>Convert InChIs to spectral hashkeys</description>
3 <requirements>
4 <requirement type="package" version="0.1">spectral_hk</requirement>
5 </requirements>
6 <command>
7 spectral_hk $input > $output
8 </command>
9 <stdio>
10 <exit_code range="1:" level="fatal" description="Error occurred. Please check Tool Standard Error" />
11 <exit_code range=":-1" level="fatal" description="Error occurred. Please check Tool Standard Error" />
12 </stdio>
13 <inputs>
14 <param format="inchi" name="input" type="data" label="Input File" />
15 </inputs>
16 <outputs>
17 <data format="tab" name="output" />
18 </outputs>
19 <tests>
20 <test>
21 <param name="input" value="molecules.inchi" />
22 <output name="output" file="result_spectral_hk.tab" compare="sim_size" />
23 </test>
24 </tests>
25 <help>
26 **What it does**
27
28 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:
29
30 .. image:: $PATH_TO_IMAGES/bild.png
31
32 DMLC7QBAS17P7JKN43WHM2J1VA67GL
33
34 **References**
35
36 - https://bitbucket.org/ncgc/spectral_hk/overview
37 - http://tripod.nih.gov/
38 </help>
39 </tool>