Mercurial > repos > recetox > retip_descriptors

annotate retip_descriptors.xml @ 3:0af0728da40b draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 880667785eed143b5d777010c79a12a53a00af4f"
author recetox
date Fri, 09 Oct 2020 08:56:04 +0000
parents ea42900f487e
children 63b2c4cfaa48
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ea42900f487e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 9f9b92c89606c662e540573375241a5b99cefe80"
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1 <tool id="retip_descriptors" name="Retip chemical descriptors" version="@TOOL_VERSION@+galaxy1">
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2 <description>for retention time prediction</description>
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3 <macros>
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4 <import>macros.xml</import>
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5 </macros>
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6 <expand macro="requirements"/>
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7 <command detect_errors="exit_code"><![CDATA[
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8 /run.sh chemdesc.R '$compounds' 'descriptors.h5'
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9 ]]>
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10 </command>
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11 <inputs>
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12 <param name="compounds" label="Select Compounds Dataset" type="data" format="tabular" optional="false"/>
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13 </inputs>
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14 <outputs>
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15 <data format="h5" name="output1" label="Descriptors.h5 Dataset"
ea42900f487e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 9f9b92c89606c662e540573375241a5b99cefe80"
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16 from_work_dir="descriptors.h5"/>
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17 </outputs>
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18 <tests>
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19 <test expect_num_outputs="1">
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20 <param name="compounds" value="compounds-small.tsv"/>
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21 <output name="output1" file="descriptors.h5" ftype="h5" compare="sim_size" delta="1000"/>
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22 </test>
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23 </tests>
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24 <help><![CDATA[
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25 .. class:: infomark
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27 This tool **computes chemical descriptors** with CDK a JAVA based open source project aimed at cheminformatics.
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29 @HELP@
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30 ]]>
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31 </help>
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32 <expand macro="citations"/>
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33 </tool>