Mercurial > repos > bernhardlutz > spectral_hk
view spectral_hk.xml @ 1:dca7f62c7288 draft
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author | bernhardlutz |
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date | Thu, 05 Dec 2013 14:53:45 -0500 |
parents | 990bc67ae114 |
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<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>