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comparison 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
children
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2:f804270f3183 3:8ca108879c60
1 <tool id="spectral_hk" name="Spectral Hk" version="0.1.0"> 1 <tool id="spectral_hk" name="Spectral hashkey" version="0.1.0">
2 <description>Convert InChIs to spectral hashkeys</description> 2 <description>- convert InChIs to spectral hashkeys</description>
3 <requirements> 3 <requirements>
4 <requirement type="package" version="0.1">spectral_hk</requirement> 4 <requirement type="package" version="0.1">spectral_hk</requirement>
5 </requirements> 5 </requirements>
6 <command detect_errors="aggressive"> 6 <command detect_errors="aggressive">
7 <![CDATA[ 7 <![CDATA[
8 spectral_hk '$input' > '$output' 8 spectral_hk '$input' > '$output'
9 ]]> 9 ]]>
10 </command> 10 </command>
11 <inputs> 11 <inputs>
12 <param format="inchi" name="input" type="data" label="Input File" /> 12 <param format="inchi" name="input" type="data" label="Input file" />
13 </inputs> 13 </inputs>
14 <outputs> 14 <outputs>
15 <data format="tabular" name="output" /> 15 <data format="tabular" name="output" />
16 </outputs> 16 </outputs>
17 <tests> 17 <tests>
22 </tests> 22 </tests>
23 <help> 23 <help>
24 <![CDATA[ 24 <![CDATA[
25 **What it does** 25 **What it does**
26 26
27 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: 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:
28 28
29 .. image:: $PATH_TO_IMAGES/bild.png 29 .. image:: $PATH_TO_IMAGES/bild.png
30 30
31 DMLC7QBAS17P7JKN43WHM2J1VA67GL 31 DMLC7QBAS17P7JKN43WHM2J1VA67GL
32 32
35 - https://bitbucket.org/ncgc/spectral_hk/overview 35 - https://bitbucket.org/ncgc/spectral_hk/overview
36 - http://tripod.nih.gov/ 36 - http://tripod.nih.gov/
37 ]]> 37 ]]>
38 </help> 38 </help>
39 <citations> 39 <citations>
40 <citation type="bibtex">
41 @article{rdkit,
42 author = {NIH Chemical Genomics Center},
43 title = {Spectral HK},
44 url ={https://bitbucket.org/ncgc/spectral_hk/overview}
45 }</citation>
40 </citations> 46 </citations>
41 </tool> 47 </tool>