view spectral_hk.xml @ 0:990bc67ae114 draft

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<tool id="spectral_hk" name="Spectral Hk" version="0.1.0">
    <description>Convert InChis to spectral hashcodes</description>
    <requirements>
        <requirement type="package" version="0.1">spectral_hk</requirement>
    </requirements>
    <command>
        spectral_hk $input > $output 2>/dev/null
    </command>

    <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="examples.txt" />
          <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</help>
</tool>