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comparison spectral_hk.xml @ 1:454de6290eb0 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/spectral_hk commit a44364ca5bccd47f9f331143e1abb286096e8807
author bgruening
date Sat, 20 May 2017 12:45:15 -0400
parents 8c1250a8e9bc
children f804270f3183
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0:8c1250a8e9bc 1:454de6290eb0
1 <tool id="spectral_hk" name="Spectral Hk" version="0.1.0"> 1 <tool id="spectral_hk" name="Spectral Hk" 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> 6 <command detect_errors="aggressive">
7 spectral_hk $input > $output 7 <![CDATA[
8 spectral_hk '$input' > '$output'
9 ]]>
8 </command> 10 </command>
9 <stdio>
10 <exit_code range="1:" level="fatal" description="Error occurred. Please check Tool Standard Error" />
11 <exit_code range=":-1" level="fatal" description="Error occurred. Please check Tool Standard Error" />
12 </stdio>
13 <inputs> 11 <inputs>
14 <param format="inchi" name="input" type="data" label="Input File" /> 12 <param format="inchi" name="input" type="data" label="Input File" />
15 </inputs> 13 </inputs>
16 <outputs> 14 <outputs>
17 <data format="tab" name="output" /> 15 <data format="tab" name="output" />
18 </outputs> 16 </outputs>
19 <tests> 17 <tests>
20 <test> 18 <test>
21 <param name="input" value="molecules.inchi" /> 19 <param name="input" value="molecules.inchi" />
22 <output name="output" file="result_spectral_hk.tab" compare="sim_size" /> 20 <output name="output" file="result_spectral_hk.tab" />
23 </test> 21 </test>
24 </tests> 22 </tests>
25 <help> 23 <help>
24 <![CDATA[
26 **What it does** 25 **What it does**
27 26
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: 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:
29 28
30 .. image:: $PATH_TO_IMAGES/bild.png 29 .. image:: $PATH_TO_IMAGES/bild.png
33 32
34 **References** 33 **References**
35 34
36 - https://bitbucket.org/ncgc/spectral_hk/overview 35 - https://bitbucket.org/ncgc/spectral_hk/overview
37 - http://tripod.nih.gov/ 36 - http://tripod.nih.gov/
37 ]]>
38 </help> 38 </help>
39 <citations>
40 </citations>
39 </tool> 41 </tool>