Mercurial > repos > recetox > ramclustr
diff ramclustr.xml @ 9:d70dd1d6ac4d draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 8775353ea1dddf10877441e158c7271a401d036e
author | recetox |
---|---|
date | Wed, 17 Apr 2024 07:51:23 +0000 |
parents | c043e1fd79d1 |
children | 2d94da58904b |
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--- a/ramclustr.xml Tue Apr 16 11:30:05 2024 +0000 +++ b/ramclustr.xml Wed Apr 17 07:51:23 2024 +0000 @@ -1,4 +1,4 @@ -<tool id="ramclustr" name="RAMClustR" version="@TOOL_VERSION@+galaxy4" profile="21.09"> +<tool id="ramclustr" name="RAMClustR" version="@TOOL_VERSION@+galaxy5" profile="21.09"> <description>A feature clustering algorithm for non-targeted mass spectrometric metabolomics data.</description> <macros> <import>macros.xml</import> @@ -72,6 +72,16 @@ ramclustObj = RAMClustR::rc.feature.replace.na(ramclustObj = ramclustObj) #end if + #if $filtering.feature_filter_blanks.filter_blanks == "TRUE": + ramclustObj = RAMClustR::rc.feature.filter.blanks( + ramclustObj = ramclustObj, + qc.tag = "${filtering.feature_filter_blanks.qc_tag}", + blank.tag = "${filtering.feature_filter_blanks.blank_tag}", + sn = $filtering.feature_filter_blanks.sn, + remove.blanks = $filtering.feature_filter_blanks.remove_blanks + ) + #end if + #if $normalisation.normalisation_method.normalize != "none": ramclustObj = apply_normalisation( ramclustr_obj = ramclustObj, @@ -89,6 +99,14 @@ ) #end if + #if $filtering.feature_filter_cv.filter_cv == "TRUE": + ramclustObj = RAMClustR::rc.feature.filter.cv( + ramclustObj = ramclustObj, + qc.tag = "${filtering.feature_filter_cv.qc_tag}", + max.cv = $filtering.feature_filter_cv.max_cv + ) + #end if + ramclustObj = RAMClustR::rc.ramclustr( ramclustObj = ramclustObj, st = $filetype.required.st, @@ -104,6 +122,10 @@ rt.only.low.n = $extras.rt_only_low_n, fftempdir = NULL, ) + + #if $extras.quality_control == "TRUE": + ramclustObj = RAMClustR::rc.qc(ramclustObj = ramclustObj) + #end if store_output( ramclustr_obj = ramclustObj, @@ -235,6 +257,40 @@ </section> <output name="mass_spectra_merged" file="test5_spectra.msp" ftype="msp" lines_diff="10"/> </test> + <test expect_num_outputs="3"><!-- TEST 6 --> + <section name="filetype"> + <param name="type_choice" value="xcms"/> + <section name="xcms"> + <param name="input_xcms" value="test6.fillpeaks" ftype="rdata.xcms.fillpeaks"/> + </section> + </section> + <section name="msp_output_details"> + <param name="mzdec" value="4"/> + </section> + <section name="extras"> + <param name="quality_control" value="TRUE"/> + </section> + <section name="filtering"> + <section name="feature_filter_blanks"> + <param name="filter_blanks" value="TRUE"/> + <param name="blank_tag" value="Blanc"/> + </section> + <section name="feature_filter_cv"> + <param name="filter_cv" value="TRUE"/> + </section> + </section> + <output name="mass_spectra_merged" file="test6_out.msp" ftype="msp"/> + <output name="spec_abundance"> + <assert_contents> + <has_size value="309" delta="10"/> + </assert_contents> + </output> + <output name="pdf_plot"> + <assert_contents> + <has_size value="6842" delta="100"/> + </assert_contents> + </output> + </test> </tests> <help>