# HG changeset patch # User tomnl # Date 1524492599 14400 # Node ID 5a863e3d118d7c3a2cf46ec778dd3dd9e1d1d38b # Parent e5f627fd21e8f13a87f199b946122e08e9a1cf50 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 0aa10df0ec1ed71601f932cfb11d7d4d4f620d80 diff -r e5f627fd21e8 -r 5a863e3d118d anticipated_purity_dims.R --- a/anticipated_purity_dims.R Mon Apr 23 06:02:48 2018 -0400 +++ b/anticipated_purity_dims.R Mon Apr 23 10:09:59 2018 -0400 @@ -74,8 +74,6 @@ isotopes <- TRUE } -print('FIRST ROWS OF PEAK FILE') -print(head(df)) if (dir.exists(opt$mzML_file)){ # if directory then we need to add a file name @@ -116,6 +114,8 @@ iwNormFun = msPurity::iwNormQE.5() } +print('FIRST ROWS OF PEAK FILE') +print(head(df)) predicted <- msPurity::dimsPredictPuritySingle(df$mz, filepth=mzml_file, @@ -132,5 +132,6 @@ ) predicted <- cbind(df, predicted) - -write.table(predicted, file.path(opt$out_dir, 'anticipated_dims_purity.tsv'), row.names=FALSE, sep='\t') +print(head(predicted)) +print(file.path(opt$out_dir, 'anticipated_purity_dims.tsv')) +write.table(predicted, file.path(opt$out_dir, 'anticipated_purity_dims.tsv'), row.names=FALSE, sep='\t') diff -r e5f627fd21e8 -r 5a863e3d118d test-data/anticipated_purity_dims.tsv --- a/test-data/anticipated_purity_dims.tsv Mon Apr 23 06:02:48 2018 -0400 +++ b/test-data/anticipated_purity_dims.tsv Mon Apr 23 10:09:59 2018 -0400 @@ -1,105 +1,105 @@ "mz" "present" "occurrence" "purity" "rsd_all" "blank_flag" "flags" "A02_Polar_Daph_WAX1_Phenyl_LCMS_Pos_DIMS.mzML" "i" "medianPurity" "meanPurity" "sdPurity" "cvPurity" "sdePurity" "medianPeakNum" -58.0647876546 1 1 1 NA 1 1 113120.598252 "113120.598252" 0.613078515127758 0.626629067263995 0.149544695745243 23.8649471525777 0.0140061440232296 3 -72.0804488318 1 1 1 NA 1 1 282356.694196 "282356.694196" 0.476393449015639 0.491371797539656 0.0959939418911048 19.5359079157077 0.00899065639730063 3 -72.0807946804 1 1 1 NA 1 1 242795.036574 "242795.036574" 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