Mercurial > repos > recetox > recetox_aplcms_compute_clusters
annotate utils.R @ 8:b9b19a74ac01 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
author | recetox |
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date | Thu, 30 May 2024 14:53:01 +0000 |
parents | 550667ce03f1 |
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rev | line source |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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1 library(recetox.aplcms) |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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2 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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3 get_env_sample_name <- function() { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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4 sample_name <- Sys.getenv("SAMPLE_NAME", unset = NA) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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5 if (nchar(sample_name) == 0) { |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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6 sample_name <- NA |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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7 } |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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8 if (is.na(sample_name)) { |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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9 message("The mzML file does not contain run ID.") |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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10 } |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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11 return(sample_name) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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12 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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13 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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14 save_sample_name <- function(df, sample_name) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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15 attr(df, "sample_name") <- sample_name |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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16 return(df) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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17 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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18 |
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149b9cc7499b
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 0873c036d734782d2647b0eea84cd1a0658f5e58
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19 restore_sample_name <- function(df) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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20 return(df$sample_id[1]) |
6
149b9cc7499b
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 0873c036d734782d2647b0eea84cd1a0658f5e58
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21 } |
149b9cc7499b
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 0873c036d734782d2647b0eea84cd1a0658f5e58
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22 |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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23 load_sample_name <- function(df) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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24 sample_name <- attr(df, "sample_name") |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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25 if (is.null(sample_name)) { |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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26 return(NA) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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27 } else { |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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28 return(sample_name) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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29 } |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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30 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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31 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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32 save_data_as_parquet_file <- function(data, filename) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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33 arrow::write_parquet(data, filename) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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34 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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35 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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36 load_data_from_parquet_file <- function(filename) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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37 return(arrow::read_parquet(filename)) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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38 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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39 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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40 load_parquet_collection <- function(files) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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41 features <- lapply(files, arrow::read_parquet) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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42 features <- lapply(features, tibble::as_tibble) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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43 return(features) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
recetox
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44 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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45 |
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ce00e1d03c31
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 724ecb1b81ebd8a67488b8a9397177b2ff0357db
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46 save_parquet_collection <- function(feature_tables, sample_names, subdir) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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47 dir.create(subdir) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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48 for (i in seq_len(length(feature_tables))) { |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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49 filename <- file.path(subdir, paste0(sample_names[i], ".parquet")) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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50 feature_table <- as.data.frame(feature_tables[[i]]) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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51 feature_table <- save_sample_name(feature_table, sample_names[i]) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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52 arrow::write_parquet(feature_table, filename) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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53 } |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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54 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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55 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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56 sort_by_sample_name <- function(tables, sample_names) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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57 return(tables[order(sample_names)]) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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58 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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59 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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60 save_tolerances <- function(table, tol_file) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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61 mz_tolerance <- c(table$mz_tol_relative) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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62 rt_tolerance <- c(table$rt_tol_relative) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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63 arrow::write_parquet(data.frame(mz_tolerance, rt_tolerance), tol_file) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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64 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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65 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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66 save_aligned_features <- function(aligned_features, metadata_file, rt_file, intensity_file) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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67 save_data_as_parquet_file(aligned_features$metadata, metadata_file) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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68 save_data_as_parquet_file(aligned_features$rt, rt_file) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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69 save_data_as_parquet_file(aligned_features$intensity, intensity_file) |
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82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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70 } |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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71 |
82737757f3d5
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 506df2aef355b3791567283e1a175914f06b405a
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72 select_table_with_sample_name <- function(tables, sample_name) { |
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b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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73 sample_names <- lapply(tables, load_sample_name) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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74 index <- which(sample_names == sample_name) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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75 if (length(index) > 0) { |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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76 return(tables[[index]]) |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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77 } else { |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
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78 stop(sprintf( |
b9b19a74ac01
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit bc3445f7c41271b0062c7674108f57708d08dd28
recetox
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79 "Mismatch - sample name '%s' not present in %s", |
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80 sample_name, paste(sample_names, collapse = ", ") |
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81 )) |
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82 } |
0
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83 } |
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84 |
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85 select_adjusted <- function(recovered_features) { |
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86 return(recovered_features$adjusted_features) |
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87 } |
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88 |
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89 known_table_columns <- function() { |
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90 c( |
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91 "chemical_formula", "HMDB_ID", "KEGG_compound_ID", "mass", "ion.type", |
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92 "m.z", "Number_profiles_processed", "Percent_found", "mz_min", "mz_max", |
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93 "RT_mean", "RT_sd", "RT_min", "RT_max", "int_mean(log)", "int_sd(log)", |
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94 "int_min(log)", "int_max(log)" |
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95 ) |
0
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96 } |
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97 |
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98 save_known_table <- function(table, filename) { |
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99 columns <- known_table_columns() |
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100 arrow::write_parquet(table$known_table[columns], filename) |
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101 } |
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102 |
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103 read_known_table <- function(filename) { |
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104 arrow::read_parquet(filename, col_select = known_table_columns()) |
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105 } |
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106 |
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107 save_pairing <- function(table, filename) { |
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108 df <- table$pairing %>% |
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109 as_tibble() %>% |
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110 setNames(c("new", "old")) |
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111 arrow::write_parquet(df, filename) |
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112 } |
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113 |
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114 join_tables_to_list <- function(metadata, rt_table, intensity_table) { |
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115 features <- new("list") |
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116 features$metadata <- metadata |
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117 features$intensity <- intensity_table |
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118 features$rt <- rt_table |
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119 return(features) |
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120 } |
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121 |
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122 validate_sample_names <- function(sample_names) { |
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123 if ((any(is.na(sample_names))) || (length(unique(sample_names)) != length(sample_names))) { |
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124 stop(sprintf( |
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125 "Sample names absent or not unique - provided sample names: %s", |
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126 paste(sample_names, collapse = ", ") |
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127 )) |
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128 } |
0
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129 } |
1
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130 |
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131 determine_sigma_ratios <- function(sigma_ratio_lim_min = NA, sigma_ratio_lim_max = NA) { |
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132 if (is.na(sigma_ratio_lim_min)) { |
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133 sigma_ratio_lim_min <- 0 |
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134 } |
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135 if (is.na(sigma_ratio_lim_max)) { |
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136 sigma_ratio_lim_max <- Inf |
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137 } |
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138 return(c(sigma_ratio_lim_min, sigma_ratio_lim_max)) |
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139 } |