view spectral_hk.xml @ 3:8ca108879c60 draft default tip

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit ed9b6859de648aa5f7cde483732f5df20aaff90e

<tool id="spectral_hk" name="Spectral hashkey" version="0.1.0">
    <description>- convert InChIs to spectral hashkeys</description>
    <requirements>
        <requirement type="package" version="0.1">spectral_hk</requirement>
    </requirements>
    <command detect_errors="aggressive">
<![CDATA[
        spectral_hk '$input' > '$output'
]]>
    </command>
    <inputs>
        <param format="inchi" name="input" type="data" label="Input file" />
    </inputs>
    <outputs>
        <data format="tabular" name="output" />
    </outputs>
    <tests>
      <test>
          <param name="input" value="molecules.inchi" />
          <output name="output" file="result_spectral_hk.tab" />
      </test>
    </tests>
    <help>
<![CDATA[
**What it does**

This tool 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>
    <citations>
        <citation type="bibtex">
        @article{rdkit,
            author = {NIH Chemical Genomics Center},
            title = {Spectral HK},
            url ={https://bitbucket.org/ncgc/spectral_hk/overview}
        }</citation>
    </citations>
</tool>