Mercurial > repos > recetox > ramclustr
annotate ramclustr.xml @ 11:da7722f665f4 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit bc3445f7c41271b0062c7674108f57708d08dd28
author | recetox |
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date | Thu, 30 May 2024 14:52:11 +0000 |
parents | 2d94da58904b |
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rev | line source |
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11
da7722f665f4
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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changeset
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1 <tool id="ramclustr" name="RAMClustR" version="@TOOL_VERSION@+galaxy7" profile="21.09"> |
2
75dafb766417
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
recetox
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2 <description>A feature clustering algorithm for non-targeted mass spectrometric metabolomics data.</description> |
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36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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changeset
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3 <macros> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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4 <import>macros.xml</import> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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5 </macros> |
7
09cabbc3d12d
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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6 <expand macro='annotation'/> |
5
2410de08b55a
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4a1bc7cba9745fd26e039b1629d4c9d9588ff5c0
recetox
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7 <edam_operations> |
2410de08b55a
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4a1bc7cba9745fd26e039b1629d4c9d9588ff5c0
recetox
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8 <edam_operation>operation_3557</edam_operation> |
2410de08b55a
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4a1bc7cba9745fd26e039b1629d4c9d9588ff5c0
recetox
parents:
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changeset
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9 <edam_operation>operation_3435</edam_operation> |
2410de08b55a
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4a1bc7cba9745fd26e039b1629d4c9d9588ff5c0
recetox
parents:
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10 <edam_operation>operation_3432</edam_operation> |
2410de08b55a
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4a1bc7cba9745fd26e039b1629d4c9d9588ff5c0
recetox
parents:
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11 <edam_operation>operation_3465</edam_operation> |
2410de08b55a
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4a1bc7cba9745fd26e039b1629d4c9d9588ff5c0
recetox
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12 </edam_operations> |
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09cabbc3d12d
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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13 <expand macro="refs"/> |
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36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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changeset
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14 <expand macro="creator"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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15 |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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changeset
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16 <requirements> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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changeset
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17 <requirement type="package" version="@TOOL_VERSION@">r-ramclustr</requirement> |
4
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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18 <requirement type="package" version="3.20.0">bioconductor-xcms</requirement> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
3
diff
changeset
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19 <requirement type="package" version="9.0.0">r-arrow</requirement> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
diff
changeset
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20 </requirements> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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21 |
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050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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22 <command detect_errors="exit_code"><![CDATA[ |
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36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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23 Rscript |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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24 -e 'source("${__tool_directory__}/ramclustr_wrapper.R")' |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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changeset
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25 -e 'source("${ramclustr_method}")' |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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26 ]]> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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changeset
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27 </command> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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28 <configfiles> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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29 <configfile name="ramclustr_method"> |
4
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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30 #if $filetype.type_choice == "xcms": |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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31 obj = load("$filetype.xcms.input_xcms") |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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diff
changeset
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32 ramclustObj = RAMClustR::rc.get.xcms.data( |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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33 xcmsObj = xdata, |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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changeset
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34 #if $extras.ExpDes: |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
3
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changeset
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35 ExpDes = load_experiment_definition("${$extras.ExpDes}"), |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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36 #end if |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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changeset
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37 mzdec = $msp_output_details.mzdec, |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
3
diff
changeset
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38 ensure.no.na = $extras.replace_zeros |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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39 ) |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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40 #else if $filetype.type_choice == "csv": |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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changeset
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41 ramclustObj = RAMClustR::rc.get.csv.data( |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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42 csv = "$filetype.ms_csv.ms", |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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43 #if $filetype.ms_csv.idmsms: |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
parents:
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44 idmsms = "$filetype.ms_csv.idmsms", |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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45 #end if |
4
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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46 #if $filetype.ms_csv.csv_phenoData: |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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47 phenoData = "$filetype.ms_csv.csv_phenoData", |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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48 #end if |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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diff
changeset
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49 #if $extras.ExpDes: |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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50 ExpDes = load_experiment_definition("${$extras.ExpDes}"), |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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51 #end if |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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52 st = $filetype.required.st, |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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53 ensure.no.na = $extras.replace_zeros |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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54 ) |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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55 #else if $filetype.type_choice == "recetox-aplcms": |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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56 ramclustObj = read_ramclustr_aplcms( |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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57 ms1_featuredefinitions = "$filetype.ms_dataframe.ms1_featureDefinitions", |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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58 ms1_featurevalues = "$filetype.ms_dataframe.ms1_featureValues", |
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2d94da58904b
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit dc508ea3521991cd42ff6c1aa8aa845b36412771
recetox
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59 ms1_featuredefinitions_ext = "$filetype.ms_dataframe.ms1_featureDefinitions.ext", |
2d94da58904b
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit dc508ea3521991cd42ff6c1aa8aa845b36412771
recetox
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60 ms1_featurevalues_ext = "$filetype.ms_dataframe.ms1_featureValues.ext", |
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050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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61 #if $filetype.ms_dataframe.df_phenoData: |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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62 df_phenodata = "$filetype.ms_dataframe.df_phenoData", |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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63 phenodata_ext = "${filetype.ms_dataframe.df_phenoData.ext}", |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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64 #end if |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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65 #if $extras.ExpDes: |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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66 exp_des = "${$extras.ExpDes}", |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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67 #end if |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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68 st = $filetype.required.st, |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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69 ensure_no_na = $extras.replace_zeros |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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70 ) |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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71 #end if |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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72 |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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73 #if $extras.replace_zeros == "TRUE": |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
parents:
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74 ramclustObj = RAMClustR::rc.feature.replace.na(ramclustObj = ramclustObj) |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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75 #end if |
4
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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76 |
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d70dd1d6ac4d
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 8775353ea1dddf10877441e158c7271a401d036e
recetox
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77 #if $filtering.feature_filter_blanks.filter_blanks == "TRUE": |
d70dd1d6ac4d
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 8775353ea1dddf10877441e158c7271a401d036e
recetox
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78 ramclustObj = RAMClustR::rc.feature.filter.blanks( |
d70dd1d6ac4d
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 8775353ea1dddf10877441e158c7271a401d036e
recetox
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79 ramclustObj = ramclustObj, |
d70dd1d6ac4d
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80 qc.tag = "${filtering.feature_filter_blanks.qc_tag}", |
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81 blank.tag = "${filtering.feature_filter_blanks.blank_tag}", |
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82 sn = $filtering.feature_filter_blanks.sn, |
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83 remove.blanks = $filtering.feature_filter_blanks.remove_blanks |
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84 ) |
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85 #end if |
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86 |
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87 #if $normalisation.normalisation_method.normalize != "none": |
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88 ramclustObj = apply_normalisation( |
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89 ramclustr_obj = ramclustObj, |
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90 #if $normalisation.normalisation_method.normalize == "batch.qc": |
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91 metadata_file = "${$normalisation.normalisation_method.batch_order_qc}", |
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92 qc_inj_range = $normalisation.normalisation_method.qc_inj_range, |
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93 #end if |
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94 #if $normalisation.normalisation_method.normalize == "qc": |
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95 metadata_file = "${$normalisation.normalisation_method.batch_order_qc}", |
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96 p_cut = $normalisation.normalisation_method.p_cut, |
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97 rsq_cut = $normalisation.normalisation_method.rsq_cut, |
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98 p_adjust = $normalisation.normalisation_method.p_adjust, |
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99 #end if |
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100 normalize_method = "$normalisation.normalisation_method.normalize" |
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101 ) |
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102 #end if |
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103 |
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104 #if $filtering.feature_filter_cv.filter_cv == "TRUE": |
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105 ramclustObj = RAMClustR::rc.feature.filter.cv( |
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106 ramclustObj = ramclustObj, |
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107 qc.tag = "${filtering.feature_filter_cv.qc_tag}", |
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108 max.cv = $filtering.feature_filter_cv.max_cv |
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109 ) |
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110 #end if |
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111 |
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112 ramclustObj = RAMClustR::rc.ramclustr( |
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113 ramclustObj = ramclustObj, |
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114 st = $filetype.required.st, |
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115 sr = $filetype.required.sr, |
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116 maxt = $filetype.required.maxt, |
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117 deepSplit = $clustering.deepSplit, |
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118 blocksize = $performance.blocksize, |
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119 mult = $performance.mult, |
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120 hmax = $clustering.hmax, |
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121 minModuleSize = $clustering.minModuleSize, |
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122 linkage = "$clustering.linkage", |
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123 cor.method = "$filetype.required.cor_method", |
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124 rt.only.low.n = $extras.rt_only_low_n, |
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125 fftempdir = NULL, |
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126 ) |
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127 |
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128 #if $extras.quality_control == "TRUE": |
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129 ramclustObj = RAMClustR::rc.qc(ramclustObj = ramclustObj) |
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130 #end if |
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131 |
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132 store_output( |
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133 ramclustr_obj = ramclustObj, |
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134 output_merge_msp = $msp_output_details.merge_msp, |
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135 output_spec_abundance = "$spec_abundance", |
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136 #if $msp_output_details.merge_msp: |
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137 msp_file = "$mass_spectra_merged" |
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138 #else: |
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139 msp_file = NULL |
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140 #end if |
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141 ) |
0
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142 </configfile> |
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143 </configfiles> |
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144 <inputs> |
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145 <conditional name="filetype"> |
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146 <param name="type_choice" type="select" label="Choose input format:"> |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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147 <option value="xcms" selected="true">XCMS</option> |
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148 <option value="csv">CSV</option> |
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149 <option value="recetox-aplcms">RECETOX-APLCMS</option> |
0
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150 </param> |
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151 <when value="xcms"> |
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152 <expand macro="parameters_xcms" /> |
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153 <section name="required" title="General parameters" expanded="true"> |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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154 <param label="Sigma t" name="st" type="float" optional="true" help="Retention time similarity (optional). |
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155 A recommended starting point is half the value of your average chromatographic peak width at half max (seconds))."/> |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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156 <expand macro="parameters_required" /> |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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157 </section> |
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158 </when> |
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159 <when value="csv"> |
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160 <expand macro="parameters_csv" /> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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161 <section name="required" title="General parameters" expanded="true"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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162 <param label="Sigma t" name="st" type="float" value="1" help="Retention time similarity. |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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163 A recommended starting point is half the value of your average chromatographic peak width at half max (seconds))."/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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164 <expand macro="parameters_required" /> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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165 </section> |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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166 </when> |
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167 <when value="recetox-aplcms"> |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
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168 <expand macro="parameters_recetox_aplcms" /> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
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169 <section name="required" title="General parameters" expanded="true"> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
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170 <param label="Sigma t" name="st" type="float" value="1" help="Retention time similarity. |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
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171 A recommended starting point is half the value of your average chromatographic peak width at half max (seconds))."/> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
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172 <expand macro="parameters_required" /> |
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173 </section> |
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174 </when> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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175 </conditional> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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176 <expand macro="main_parameters" /> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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177 </inputs> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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178 |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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179 <outputs> |
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180 <data label="Spec Abundance of ${on_string}" name="spec_abundance" format="tsv" /> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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181 <expand macro="output_msp"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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182 </outputs> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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183 |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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184 <tests> |
7
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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185 <test expect_num_outputs="2"><!-- TEST 1 --> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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186 <section name="filetype"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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187 <param name="type_choice" value="xcms"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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188 <section name="xcms"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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189 <param name="input_xcms" value="test1_xcmsObj_1.rdata.xcms.fillpeaks" ftype="rdata.xcms.fillpeaks"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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190 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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191 <section name="required"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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192 <param name="maxt" value="259.8"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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193 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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194 </section> |
4
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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195 <section name="msp_output_details"> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
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196 <param name="mzdec" value="4"/> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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197 </section> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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198 <section name="extras"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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199 <param name="ExpDes" value="lc-ramclustr-define-experiment.csv" ftype="csv"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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200 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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201 <output name="mass_spectra_merged" file="test1_fill_xcms_1.msp" ftype="msp"/> |
8
c043e1fd79d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
recetox
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202 <output name="spec_abundance" file="test1_spec_abundance_xcms_1.tsv" ftype="tsv" compare="sim_size" delta="100"/> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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203 </test> |
7
09cabbc3d12d
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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204 <test expect_num_outputs="2"><!-- TEST 2 --> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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205 <section name="filetype"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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206 <param name="type_choice" value="xcms"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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207 <section name="xcms"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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208 <param name="input_xcms" value="test2_xcmsObj_2.rdata.xcms.fillpeaks" ftype="rdata.xcms.fillpeaks"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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209 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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210 <section name="required"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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211 <param name="maxt" value="78.4"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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212 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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213 </section> |
4
050cfef6ba65
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214 <section name="msp_output_details"> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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215 <param name="mzdec" value="4"/> |
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
recetox
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216 </section> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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217 <section name="normalisation"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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218 <section name="normalisation_method"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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219 <param name="batch_order_qc" value="test2_sample_metadata_xcms_2.csv" ftype="csv" /> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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220 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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221 </section> |
4
050cfef6ba65
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
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222 <output name="mass_spectra_merged" file="test2_fill_xcms_2.msp" ftype="msp" compare="sim_size" delta="100"/> |
8
c043e1fd79d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
recetox
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223 <output name="spec_abundance" file="test2_spec_abundance_xcms_2.tsv" ftype="tsv" compare="sim_size" delta="100"/> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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224 </test> |
7
09cabbc3d12d
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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225 <test expect_num_outputs="2"><!-- TEST 3 --> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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226 <section name="filetype"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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227 <param name="type_choice" value="csv"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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228 <section name="ms_csv"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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229 <param name="ms" value="test3_csv_test-input_1_2.csv" ftype="csv"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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230 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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231 <section name="required"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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|
232 <param name="st" value="5.0"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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233 <param name="maxt" value="1"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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234 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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235 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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236 <section name="performance"> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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|
237 <param name="blocksize" value="1000"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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238 <param name="mult" value="1"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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|
239 </section> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
recetox
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|
240 <output name="mass_spectra_merged" file="test3_spectra_csv_1.msp" ftype="msp"/> |
8
c043e1fd79d1
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
recetox
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|
241 <output name="spec_abundance" file="test3_spec_abundance_csv_1.tsv" ftype="tsv"/> |
0
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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242 </test> |
7
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243 <test expect_num_outputs="2"><!-- TEST 4 --> |
0
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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244 <section name="filetype"> |
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245 <param name="type_choice" value="csv"/> |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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246 <section name="ms_csv"> |
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247 <param name="ms" value="test3_csv_test-input_1_2.csv" ftype="csv"/> |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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248 </section> |
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249 </section> |
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250 <output name="mass_spectra_merged" file="test4_spectra_csv_2.msp" ftype="msp" lines_diff="10"/> |
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251 </test> |
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252 <test expect_num_outputs="2"><!-- TEST 5 --> |
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253 <section name="filetype"> |
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254 <param name="type_choice" value="recetox-aplcms"/> |
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255 <section name="ms_dataframe"> |
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256 <param name="ms1_featureDefinitions" value="test5_df_featureDefinitions_input.parquet" ftype="parquet"/> |
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257 <param name="ms1_featureValues" value="test5_df_featureValues_input.parquet" ftype="parquet"/> |
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258 </section> |
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259 </section> |
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260 <output name="mass_spectra_merged" file="test5_spectra.msp" ftype="msp" lines_diff="10"/> |
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261 </test> |
9
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262 <test expect_num_outputs="3"><!-- TEST 6 --> |
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263 <section name="filetype"> |
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264 <param name="type_choice" value="xcms"/> |
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265 <section name="xcms"> |
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266 <param name="input_xcms" value="test6.fillpeaks" ftype="rdata.xcms.fillpeaks"/> |
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267 </section> |
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268 </section> |
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269 <section name="msp_output_details"> |
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270 <param name="mzdec" value="4"/> |
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271 </section> |
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272 <section name="extras"> |
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273 <param name="quality_control" value="TRUE"/> |
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274 </section> |
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275 <section name="filtering"> |
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276 <section name="feature_filter_blanks"> |
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277 <param name="filter_blanks" value="TRUE"/> |
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278 <param name="blank_tag" value="Blanc"/> |
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279 </section> |
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280 <section name="feature_filter_cv"> |
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281 <param name="filter_cv" value="TRUE"/> |
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282 </section> |
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283 </section> |
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284 <output name="mass_spectra_merged" file="test6_out.msp" ftype="msp"/> |
d70dd1d6ac4d
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285 <output name="spec_abundance"> |
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286 <assert_contents> |
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287 <has_size value="309" delta="10"/> |
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288 </assert_contents> |
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289 </output> |
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290 <output name="pdf_plot"> |
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291 <assert_contents> |
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292 <has_size value="6842" delta="100"/> |
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293 </assert_contents> |
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294 </output> |
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295 </test> |
0
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296 </tests> |
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297 |
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298 <help> |
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299 <![CDATA[ |
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300 @HELP@ |
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301 |
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302 .. rubric:: **Footnotes** |
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303 .. [1] Correlation, Variance and Covariance - `stats::cor <https://www.rdocumentation.org/packages/stats/versions/3.6.2/topics/cor>`_ |
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304 .. [2] Hierarchical Clustering - `stats::hclust <https://www.rdocumentation.org/packages/stats/versions/3.6.2/topics/hclust>`_ |
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305 .. [3] Dynamic Dendrogram Pruning Based on Dendrogram Only - `dynamicTreeCut::cutreeDynamicTree <https://www.rdocumentation.org/packages/dynamicTreeCut/versions/1.63-1/topics/cutreeDynamicTree>`_ |
36104baf75da
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
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306 ]]> |
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307 </help> |
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308 |
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309 <expand macro="citations" /> |
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310 </tool> |