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1 <tool id="spectral_hk" name="Spectral Hk" 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>
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7 spectral_hk $input > $output
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8 </command>
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9 <stdio>
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10 <exit_code range="1:" level="fatal" description="Error occurred. Please check Tool Standard Error" />
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11 <exit_code range=":-1" level="fatal" description="Error occurred. Please check Tool Standard Error" />
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12 </stdio>
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13 <inputs>
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14 <param format="inchi" name="input" type="data" label="Input File" />
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15 </inputs>
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16 <outputs>
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17 <data format="tab" name="output" />
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18 </outputs>
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19 <tests>
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20 <test>
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21 <param name="input" value="molecules.inchi" />
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22 <output name="output" file="result_spectral_hk.tab" compare="sim_size" />
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23 </test>
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24 </tests>
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25 <help>
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26 **What it does**
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27
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28 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:
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29
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30 .. image:: $PATH_TO_IMAGES/bild.png
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31
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32 DMLC7QBAS17P7JKN43WHM2J1VA67GL
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33
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34 **References**
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35
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36 - https://bitbucket.org/ncgc/spectral_hk/overview
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37 - http://tripod.nih.gov/
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38 </help>
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39 </tool>
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