comparison spectral_hk.xml @ 0:8c1250a8e9bc draft

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0:8c1250a8e9bc

<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>