Mercurial > repos > recetox > retip_apply

annotate retip_apply.xml @ 1:ca29467e03ea draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 182a5eaf751237e48ce1fcb5d93a4a7c507ab55c"
author recetox
date Fri, 02 Oct 2020 18:09:21 +0000
parents 190407e59fa4
children 679229b50d4d
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190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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1 <tool id="retip_apply" name="Retip prediction" version="@TOOL_VERSION@+galaxy0">
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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2 <description>is retention time predictor for Metabolomics</description>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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3 <macros>
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4 <import>macros.xml</import>
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5 </macros>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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6 <expand macro="requirements"/>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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7 <command detect_errors="exit_code"><![CDATA[
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8 /run.sh spell.R '$descr_train' '$model_hdf5' '$input_smiles' 'output.tsv'
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9 ]]>
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10 </command>
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11 <inputs>
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12 <param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="h5"
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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13 optional="false"/>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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14 <param name="model_hdf5" label="Select Model.hdf5 Dataset" type="data" format="h5" optional="false"/>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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15 <param name="input_smiles" label="Select Input Dataset" type="data" format="tabular" optional="false"/>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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16 </inputs>
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17 <outputs>
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18 <data format="tabular" name="output1" label="Predicted RT" from_work_dir="output.tsv"/>
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19 </outputs>
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20 <tests>
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21 <test expect_num_outputs="1">
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22 <param name="descr_train" value="descriptors.feather"/>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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23 <param name="model_hdf5" value="model.hdf5"/>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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24 <param name="input_smiles" value="input.tsv"/>
1
ca29467e03ea "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 182a5eaf751237e48ce1fcb5d93a4a7c507ab55c"
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25 <output name="output1" file="output.tsv" ftype="tabular" compare="sim_size" delta="50"/>
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26 </test>
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27 </tests>
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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28 <help><![CDATA[
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29 .. class:: infomark
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30
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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31 This tool is used for **Retention Time Prediction** on a whole database.
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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32
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
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33 @HELP@
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34 ]]>
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35 </help>
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36 <expand macro="citations"/>
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37 </tool>