# HG changeset patch # User tomnl # Date 1527772135 14400 # Node ID 6c8c4452b8ea4602e75aa41132ed7ee19cf39bdb # Parent 5ca214b3423e3f101dc0b90b4c4011243a4ebb5a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 04023134d8f28e85927ca293373c506484149ead-dirty diff -r 5ca214b3423e -r 6c8c4452b8ea create_sqlite_db.R --- a/create_sqlite_db.R Tue May 15 08:09:47 2018 -0400 +++ b/create_sqlite_db.R Thu May 31 09:08:55 2018 -0400 @@ -138,30 +138,65 @@ con <- DBI::dbConnect(RSQLite::SQLite(), db_pth) -add_extra_table_elucidation <- function(name, pth){ - - if (!is.null(pth)){ - - print(pth) - df <- read.table(pth, header = TRUE, sep='\t', stringsAsFactors = FALSE, comment.char = "") - # bug for repeating headers - df <- df[!df$UID=='UID',] +add_extra_table_elucidation <- function(name, pth, db_con, filter_Score=NA, filter_Rank=NA){ + if (is.null(pth)){ + return(0) + } + index <- 0 + chunkSize <- 5000 + print(pth) + con <- file(description=pth,open="r") + df <- read.table(con, nrows=chunkSize, header = TRUE, sep='\t', stringsAsFactors = FALSE, comment.char = "") + headers = colnames(df) + print(head(df)) + write_to_table(df, db_con, name, FALSE, filter_Score, filter_Rank) - # get peakid, an scan id - df_ids <- stringr::str_split_fixed(df$UID, '-', 3) - colnames(df_ids) <- c('grp_id', 'file_id', 'pid') - df <- cbind(df_ids, df) - # export to database - + repeat { + index <- index + 1 + print(paste('Processing rows:', index * chunkSize)) + + if (nrow(df) != chunkSize){ + print('Processed all files!') + break + } + + df <- read.table(con, nrows=chunkSize, skip=0, header = FALSE, sep='\t', stringsAsFactors = FALSE, comment.char = "") + colnames(df) <- headers - DBI::dbWriteTable(con, name=name, value=df, row.names=FALSE) + + write_to_table(df, db_con, name, TRUE, filter_Score, filter_Rank) - } + + break + } + close(con) } +write_to_table <- function(df, db_con, name, append, filter_Score, filter_Rank){ -add_probmetab <- function(pth){ + df <- df[!df$UID=='UID',] + print(filter_Score) + print(filter_Rank) + print('filter rank and score') + + if (!is.na(filter_Score)){ + df <- df[df$Score>=filter_Score,] + } + + if (!is.na(filter_Rank)){ + + df <- df[df$Rank<=filter_Rank,] + } + + # get peakid, an scan id + df_ids <- stringr::str_split_fixed(df$UID, '-', 3) + colnames(df_ids) <- c('grp_id', 'file_id', 'pid') + df <- cbind(df_ids, df) + DBI::dbWriteTable(db_con, name=name, value=df, row.names=FALSE, append=append) +} + +add_probmetab <- function(pth, con){ if (!is.null(pth)){ df <- read.table(pth, header = TRUE, sep='\t', stringsAsFactors = FALSE, comment.char = "") @@ -204,9 +239,9 @@ } -add_extra_table_elucidation('metfrag_results', opt$metfrag_result) -add_extra_table_elucidation('sirius_csifingerid_results', opt$sirius_csifingerid_result) -add_probmetab(opt$probmetab_result) +add_extra_table_elucidation('metfrag_results', opt$metfrag_result, con, filter_Score=0.6, filter_Rank=NA) +add_extra_table_elucidation('sirius_csifingerid_results', opt$sirius_csifingerid_result, con, filter_Score=NA, filter_Rank=5) +add_probmetab(opt$probmetab_result, con) diff -r 5ca214b3423e -r 6c8c4452b8ea frag4feature.R --- a/frag4feature.R Tue May 15 08:09:47 2018 -0400 +++ b/frag4feature.R Thu May 31 09:08:55 2018 -0400 @@ -122,7 +122,6 @@ grp_peaklist = opt$grp_peaklist } -print('heck') print(pa@fileList) print(names(pa@fileList)) print(xset@filepaths) diff -r 5ca214b3423e -r 6c8c4452b8ea test-data/cpeakgroup_msms.tsv --- a/test-data/cpeakgroup_msms.tsv Tue May 15 08:09:47 2018 -0400 +++ b/test-data/cpeakgroup_msms.tsv Thu May 31 09:08:55 2018 -0400 @@ -38,9 +38,9 @@ 11 111.020205687498 111.013973139866 111.026665972223 88.223637 84.850038 91.376562 792 111.010894775391 111.117050170898 73.612908 97.102908 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 11 111.020205687498 111.013973139866 111.026665972223 88.223637 84.850038 91.376562 1819 111.010864257812 111.117050170898 73.70211 97.514118 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 8 112.021553039551 112.039581298828 29.0840262 53.7376638 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA -12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 9 112.050651550293 112.087196350098 55.2769038 80.361672 384 466 3893860.25 112.050707073208 64.427298 462 466 468 112.050704956055 1 1 112.050704956055 1 1 1 1 1 "dataset_6.dat" "LCMSMS_2.mzML" +12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 9 112.050651550293 112.087196350098 55.2769038 80.361672 384 466 3893860.25 112.050707073208 64.427298 462 466 468 112.050704956055 1 1 112.050704956055 1 1 1 1 1 "dataset_20.dat" "LCMSMS_2.mzML" 12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 399 111.955810546875 112.039596557617 29.1921408 53.9081688 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA -12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 400 112.050621032715 112.120460510254 55.4140188 80.555406 1218 472 6107476.5 112.050718344101 65.376156 468 472 474 112.050743103027 1 1 112.050743103027 1 1 1 1 2 "dataset_5.dat" "LCMSMS_1.mzML" +12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 400 112.050621032715 112.120460510254 55.4140188 80.555406 1218 472 6107476.5 112.050718344101 65.376156 468 472 474 112.050743103027 1 1 112.050743103027 1 1 1 1 2 "dataset_19.dat" "LCMSMS_1.mzML" 12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 793 111.914756774902 112.039566040039 23.012628 47.1993852 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 794 112.050514221191 112.200119018555 49.1208918 73.934526 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 12 112.043935634745 112.036344846661 112.05085569128 51.3780825 35.7968838 67.634034 1820 112.021423339844 112.039527893066 23.4470886 47.6065998 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA @@ -49,9 +49,9 @@ 13 112.923083776231 112.89596558352 112.950196506384 37.118376 32.8786392 41.0984136 401 112.89582824707 112.941200256348 28.3160286 52.3652958 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 13 112.923083776231 112.89596558352 112.950196506384 37.118376 32.8786392 41.0984136 795 112.895706176758 113.034797668457 19.957131 41.783133 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 13 112.923083776231 112.89596558352 112.950196506384 37.118376 32.8786392 41.0984136 1822 112.862884521484 113.034759521484 19.9500762 41.8658196 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA -14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 11 113.034698486328 113.059997558594 72.006432 95.851296 499 604 13451539 113.034732421855 81.93093 600 604 606 113.034736633301 1 1 113.034736633301 1 1 1 1 1 "dataset_6.dat" "LCMSMS_2.mzML" -14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 402 113.034713745117 113.059936523438 72.171048 96.141564 1321 596 7654417 113.034742749311 81.344292 594 596 594 113.034736633301 1 1 113.034736633301 1 1 1 1 2 "dataset_5.dat" "LCMSMS_1.mzML" -14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 402 113.034713745117 113.059936523438 72.171048 96.141564 1380 667 279339.53125 113.03 90.601068 666 667 666 113.034713745117 0.488256181684295 5 113.034713745117 0.488256181684295 5 5 0.472133563046185 2 "dataset_5.dat" "LCMSMS_1.mzML" +14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 11 113.034698486328 113.059997558594 72.006432 95.851296 499 604 13451539 113.034732421855 81.93093 600 604 606 113.034736633301 1 1 113.034736633301 1 1 1 1 1 "dataset_20.dat" "LCMSMS_2.mzML" +14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 402 113.034713745117 113.059936523438 72.171048 96.141564 1321 596 7654417 113.034742749311 81.344292 594 596 594 113.034736633301 1 1 113.034736633301 1 1 1 1 2 "dataset_19.dat" "LCMSMS_1.mzML" +14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 402 113.034713745117 113.059936523438 72.171048 96.141564 1380 667 279339.53125 113.03 90.601068 666 667 666 113.034713745117 0.488256181684295 5 113.034713745117 0.488256181684295 5 5 0.472133563046185 2 "dataset_19.dat" "LCMSMS_1.mzML" 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 796 112.999465942383 113.059913635254 65.356044 88.73718 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 1823 113.00772857666 113.059860229492 66.08247 89.145354 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 15 114.037770729384 114.037673163351 114.037868295418 77.370879 77.16429 77.577468 797 113.919746398926 114.038047790527 65.356044 88.73718 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA @@ -60,12 +60,12 @@ 16 115.00045883478 114.989384152073 115.010938095335 41.8299366 38.6280042 44.7995376 403 114.892631530762 115.039161682129 32.6425146 56.9384052 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 16 115.00045883478 114.989384152073 115.010938095335 41.8299366 38.6280042 44.7995376 798 114.892646789551 115.039131164551 26.7255078 50.0750052 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 16 115.00045883478 114.989384152073 115.010938095335 41.8299366 38.6280042 44.7995376 1825 114.860511779785 115.039093017578 27.1503126 50.483469 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA -17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 13 116.010871887207 116.070877075195 35.592657 59.8657836 226 277 691343.125 116.070849351626 40.9547952 276 277 276 116.070838928223 0.940758689315039 2 116.070838928223 0.940758689315039 2 1 0.950632241095866 1 "dataset_6.dat" "LCMSMS_2.mzML" -17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 13 116.010871887207 116.070877075195 35.592657 59.8657836 281 343 10639456 116.07 49.182402 342 343 342 116.070831298828 1 1 116.070831298828 1 1 1 1 1 "dataset_6.dat" "LCMSMS_2.mzML" -17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 13 116.010871887207 116.070877075195 35.592657 59.8657836 337 410 981487.125 116.07 57.5697876 408 410 408 116.070770263672 1 1 116.070770263672 1 1 1 1 1 "dataset_6.dat" "LCMSMS_2.mzML" -17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 404 116.010902404785 116.070907592773 35.7440316 60.003786 1055 277 725169.5625 116.07 41.0984136 276 277 276 116.070816040039 1 1 116.070816040039 1 1 2 0.989376188689562 2 "dataset_5.dat" "LCMSMS_1.mzML" -17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 404 116.010902404785 116.070907592773 35.7440316 60.003786 1110 343 12013449 116.07 49.3156656 342 343 342 116.070823669434 1 1 116.070823669434 1 1 1 1 2 "dataset_5.dat" "LCMSMS_1.mzML" -17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 404 116.010902404785 116.070907592773 35.7440316 60.003786 1165 409 904544.0625 116.07 57.7060356 408 409 408 116.070785522461 1 1 116.070785522461 1 1 1 1 2 "dataset_5.dat" "LCMSMS_1.mzML" +17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 13 116.010871887207 116.070877075195 35.592657 59.8657836 226 277 691343.125 116.070849351626 40.9547952 276 277 276 116.070838928223 0.940758689315039 2 116.070838928223 0.940758689315039 2 1 0.950632241095866 1 "dataset_20.dat" "LCMSMS_2.mzML" +17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 13 116.010871887207 116.070877075195 35.592657 59.8657836 281 343 10639456 116.07 49.182402 342 343 342 116.070831298828 1 1 116.070831298828 1 1 1 1 1 "dataset_20.dat" "LCMSMS_2.mzML" +17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 13 116.010871887207 116.070877075195 35.592657 59.8657836 337 410 981487.125 116.07 57.5697876 408 410 408 116.070770263672 1 1 116.070770263672 1 1 1 1 1 "dataset_20.dat" "LCMSMS_2.mzML" +17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 404 116.010902404785 116.070907592773 35.7440316 60.003786 1055 277 725169.5625 116.07 41.0984136 276 277 276 116.070816040039 1 1 116.070816040039 1 1 2 0.989376188689562 2 "dataset_19.dat" "LCMSMS_1.mzML" +17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 404 116.010902404785 116.070907592773 35.7440316 60.003786 1110 343 12013449 116.07 49.3156656 342 343 342 116.070823669434 1 1 116.070823669434 1 1 1 1 2 "dataset_19.dat" "LCMSMS_1.mzML" +17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 404 116.010902404785 116.070907592773 35.7440316 60.003786 1165 409 904544.0625 116.07 57.7060356 408 409 408 116.070785522461 1 1 116.070785522461 1 1 1 1 2 "dataset_19.dat" "LCMSMS_1.mzML" 17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 799 116.010795593262 116.070823669434 29.695899 53.271639 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 17 116.070469904199 116.070292057287 116.070637437099 44.6058816 41.149887 47.814411 1826 116.010765075684 116.070785522461 30.0967098 53.6833518 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 18 117.044115574418 117.044105933907 117.076111204016 44.7235998 44.3228928 47.814411 405 117.074081420898 117.102333068848 35.7440316 59.2511508 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA @@ -149,12 +149,12 @@ 39 131.059752736437 131.057707209433 131.061036320678 36.6780588 33.5293962 40.331784 1853 131.05241394043 131.162338256836 20.8237068 47.2847292 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 40 131.035732491589 131.035528987398 131.035935995779 143.829915 143.446698 144.213132 825 131.001388549805 131.049011230469 131.527314 156.053562 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 40 131.035732491589 131.035528987398 131.035935995779 143.829915 143.446698 144.213132 1852 131.001312255859 131.049011230469 131.969754 156.528636 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA -41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 27 132.101791381836 132.10188293457 61.39704 85.770306 391 475 23709622 132.101816631697 65.949288 474 475 474 132.101821899414 1 1 132.101821899414 1 1 1 1 1 "dataset_6.dat" "LCMSMS_2.mzML" -41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 27 132.101791381836 132.10188293457 61.39704 85.770306 446 541 432419872 132.101866716445 74.297424 540 541 540 132.101867675781 1 1 132.101867675781 1 1 1 1 1 "dataset_6.dat" "LCMSMS_2.mzML" -41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 27 132.101791381836 132.10188293457 61.39704 85.770306 501 607 9746902 132.10184850862 82.686066 606 607 606 132.101852416992 1 1 132.101852416992 1 1 1 1 1 "dataset_6.dat" "LCMSMS_2.mzML" -41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 419 132.101791381836 132.101928710938 61.541034 85.969068 1223 478 23231826 132.101856186048 66.147648 474 478 480 132.101852416992 1 1 132.101852416992 1 1 1 1 2 "dataset_5.dat" "LCMSMS_1.mzML" -41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 419 132.101791381836 132.101928710938 61.541034 85.969068 1280 547 431532960 132.101834152929 75.21942 546 547 546 132.101806640625 1 1 132.101806640625 1 1 1 1 2 "dataset_5.dat" "LCMSMS_1.mzML" -41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 419 132.101791381836 132.101928710938 61.541034 85.969068 1338 616 7532663.5 132.10185315342 83.64567 612 616 618 132.10188293457 1 1 132.10188293457 1 1 1 1 2 "dataset_5.dat" "LCMSMS_1.mzML" +41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 27 132.101791381836 132.10188293457 61.39704 85.770306 391 475 23709622 132.101816631697 65.949288 474 475 474 132.101821899414 1 1 132.101821899414 1 1 1 1 1 "dataset_20.dat" "LCMSMS_2.mzML" +41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 27 132.101791381836 132.10188293457 61.39704 85.770306 446 541 432419872 132.101866716445 74.297424 540 541 540 132.101867675781 1 1 132.101867675781 1 1 1 1 1 "dataset_20.dat" "LCMSMS_2.mzML" +41 132.101775612878 132.101718681665 132.101827805179 70.920255 67.903296 73.692786 27 132.101791381836 132.10188293457 61.39704 85.770306 501 607 9746902 132.10184850862 82.686066 606 607 606 132.101852416992 1 1 132.101852416992 1 1 1 1 1 "dataset_20.dat" "LCMSMS_2.mzML" 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