Mercurial > repos > recetox > waveica
annotate waveica_wrapper.R @ 1:b77023c41c76 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
author | recetox |
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date | Thu, 29 Sep 2022 15:21:04 +0000 |
parents | 328710890963 |
children | 6480c6d5fa36 |
rev | line source |
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1
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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1 read_file <- function(file, metadata, ft_ext, mt_ext) { |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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2 data <- read_data(file, ft_ext) |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
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3 |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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4 if (!is.na(metadata)) { |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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5 mt_data <- read_data(metadata, mt_ext) |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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6 data <- merge(mt_data, data, by = "sampleName") |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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7 } |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
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8 |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
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9 return(data) |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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10 } |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
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11 |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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12 read_data <- function(file, ext) { |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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13 if (ext == "csv") { |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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14 data <- read.csv(file, header = TRUE) |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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15 } else if (ext == "tsv") { |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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16 data <- read.csv(file, header = TRUE, sep = "\t") |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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17 } else { |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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18 data <- arrow::read_parquet(file) |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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19 } |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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20 |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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21 return(data) |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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22 } |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
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23 |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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24 waveica <- function(file, |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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25 metadata = NA, |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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26 ext, |
0
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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27 wavelet_filter, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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28 wavelet_length, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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29 k, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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30 t, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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31 t2, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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32 alpha, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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33 exclude_blanks) { |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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34 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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35 # get input from the Galaxy, preprocess data |
1
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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36 ext <- strsplit(x = ext, split = "\\,")[[1]] |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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37 |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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38 ft_ext <- ext[1] |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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39 mt_ext <- ext[2] |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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40 |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
recetox
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41 data <- read_file(file, metadata, ft_ext, mt_ext) |
0
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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42 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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43 required_columns <- c("sampleName", "class", "sampleType", "injectionOrder", "batch") |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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44 verify_input_dataframe(data, required_columns) |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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45 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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46 data <- sort_by_injection_order(data) |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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47 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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48 # separate data into features, batch and group |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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49 feature_columns <- colnames(data)[!colnames(data) %in% required_columns] |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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50 features <- data[, feature_columns] |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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51 group <- enumerate_groups(as.character(data$sampleType)) |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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52 batch <- data$batch |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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53 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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54 # run WaveICA |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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55 features <- recetox.waveica::waveica( |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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56 data = features, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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57 wf = get_wf(wavelet_filter, wavelet_length), |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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58 batch = batch, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
recetox
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59 group = group, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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60 K = k, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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61 t = t, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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62 t2 = t2, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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63 alpha = alpha |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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64 ) |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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65 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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66 data[, feature_columns] <- features |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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67 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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68 # remove blanks from dataset |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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69 if (exclude_blanks) { |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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70 data <- exclude_group(data, group) |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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71 } |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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72 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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73 return(data) |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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74 } |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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75 |
1
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76 waveica_singlebatch <- function(file, |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
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77 metadata = NA, |
b77023c41c76
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit d82e7dad96bebe9424ac7bf490e2786d82c3681a
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78 ext, |
0
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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79 wavelet_filter, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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80 wavelet_length, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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81 k, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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82 alpha, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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83 cutoff, |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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84 exclude_blanks) { |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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85 |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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86 # get input from the Galaxy, preprocess data |
1
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87 ext <- strsplit(x = ext, split = "\\,")[[1]] |
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88 |
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89 ft_ext <- ext[1] |
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90 mt_ext <- ext[2] |
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91 |
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92 data <- read_file(file, metadata, ft_ext, mt_ext) |
0
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93 |
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94 required_columns <- c("sampleName", "class", "sampleType", "injectionOrder") |
328710890963
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95 optional_columns <- c("batch") |
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96 verify_input_dataframe(data, required_columns) |
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97 |
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98 data <- sort_by_injection_order(data) |
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99 |
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100 feature_columns <- colnames(data)[!colnames(data) %in% c(required_columns, optional_columns)] |
328710890963
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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101 features <- data[, feature_columns] |
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102 injection_order <- data$injectionOrder |
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103 |
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104 # run WaveICA |
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105 features <- recetox.waveica::waveica_nonbatchwise( |
328710890963
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106 data = features, |
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107 wf = get_wf(wavelet_filter, wavelet_length), |
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108 injection_order = injection_order, |
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109 K = k, |
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110 alpha = alpha, |
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111 cutoff = cutoff |
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112 ) |
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113 |
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114 data[, feature_columns] <- features |
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115 |
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116 # remove blanks from dataset |
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117 if (exclude_blanks) { |
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118 data <- exclude_group(data, group) |
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119 } |
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120 |
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121 return(data) |
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122 } |
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123 |
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124 |
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125 sort_by_injection_order <- function(data) { |
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126 if ("batch" %in% colnames(data)) { |
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127 data <- data[order(data[, "batch"], |
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128 data[, "injectionOrder"], |
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129 decreasing = FALSE |
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130 ), ] |
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131 } else { |
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132 data <- data[order(data[, "injectionOrder"], |
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133 decreasing = FALSE |
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134 ), ] |
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135 } |
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136 return(data) |
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137 } |
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138 |
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139 |
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140 verify_input_dataframe <- function(data, required_columns) { |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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141 if (anyNA(data)) { |
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142 stop("Error: dataframe cannot contain NULL values! |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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143 Make sure that your dataframe does not contain empty cells") |
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144 } else if (!all(required_columns %in% colnames(data))) { |
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145 stop("Error: missing metadata! |
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146 Make sure that the following columns are present in your dataframe: ", paste(required_columns, collapse = ", ")) |
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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/waveica commit 98e541a75678eee749261630610b946c258fd5f3"
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147 } |
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148 } |
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149 |
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150 |
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151 # Match group labels with [blank/sample/qc] and enumerate them |
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152 enumerate_groups <- function(group) { |
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153 group[grepl("blank", tolower(group))] <- 0 |
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154 group[grepl("sample", tolower(group))] <- 1 |
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155 group[grepl("qc", tolower(group))] <- 2 |
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156 |
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157 return(group) |
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158 } |
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159 |
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160 |
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161 # Create appropriate input for R wavelets function |
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162 get_wf <- function(wavelet_filter, wavelet_length) { |
328710890963
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163 wf <- paste(wavelet_filter, wavelet_length, sep = "") |
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164 |
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165 # exception to the wavelet function |
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166 if (wf == "d2") { |
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167 wf <- "haar" |
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168 } |
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169 |
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170 return(wf) |
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171 } |
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172 |
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173 |
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174 # Exclude blanks from a dataframe |
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175 exclude_group <- function(data, group) { |
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176 row_idx_to_exclude <- which(group %in% 0) |
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177 if (length(row_idx_to_exclude) > 0) { |
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178 data_without_blanks <- data[-c(row_idx_to_exclude), ] |
328710890963
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179 cat("Blank samples have been excluded from the dataframe.\n") |
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180 return(data_without_blanks) |
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181 } else { |
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182 return(data) |
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183 } |
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184 } |
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185 |
1
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186 store_data <- function(data, output, ext) { |
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187 if (ext == "csv") { |
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188 write.csv(data, file = output, row.names = FALSE, quote = FALSE) |
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189 } else if (ext == "tsv") { |
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190 write.table(data, file = output, sep = "\t", row.names = FALSE, quote = FALSE) |
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191 } else { |
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192 arrow::write_parquet(data, sink = output) |
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193 } |
0
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194 cat("Normalization has been completed.\n") |
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195 } |