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

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:42:35 -0400
parents f804270f3183
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8ca108879c60 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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1 <tool id="spectral_hk" name="Spectral hashkey" version="0.1.0">
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2 <description>- convert InChIs to spectral hashkeys</description>
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3 <requirements>
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4 <requirement type="package" version="0.1">spectral_hk</requirement>
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5 </requirements>
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6 <command detect_errors="aggressive">
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7 <![CDATA[
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8 spectral_hk '$input' > '$output'
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9 ]]>
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10 </command>
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11 <inputs>
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12 <param format="inchi" name="input" type="data" label="Input file" />
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13 </inputs>
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14 <outputs>
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15 <data format="tabular" name="output" />
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16 </outputs>
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17 <tests>
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18 <test>
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19 <param name="input" value="molecules.inchi" />
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20 <output name="output" file="result_spectral_hk.tab" />
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21 </test>
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22 </tests>
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23 <help>
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24 <![CDATA[
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25 **What it does**
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26
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27 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:
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29 .. image:: $PATH_TO_IMAGES/bild.png
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30
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31 DMLC7QBAS17P7JKN43WHM2J1VA67GL
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32
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33 **References**
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34
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35 - https://bitbucket.org/ncgc/spectral_hk/overview
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36 - http://tripod.nih.gov/
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37 ]]>
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38 </help>
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39 <citations>
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40 <citation type="bibtex">
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41 @article{rdkit,
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42 author = {NIH Chemical Genomics Center},
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43 title = {Spectral HK},
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44 url ={https://bitbucket.org/ncgc/spectral_hk/overview}
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45 }</citation>
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46 </citations>
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47 </tool>