Commits · d51d56afb401e35dfff5491afb4025ed82ed7e4d · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Nov 18, 2019
- Merge pull request #223 from jorainer/master · d51d56af
  meowcat authored 5 years ago
  
  Fix mzR import after mzR::header reporting NA for missing data
  Unverified
  
  d51d56af
Nov 15, 2019

Fix mzR import after mzR::header reporting NA for missing data · 7d45afa5

jorainer authored 5 years ago

- Fix the mzR import functionality to match the changes in recent mzR::header
  reporting `NA` instead of `0` for not set/available spectra variables.

7d45afa5

Jun 25, 2019
- Fixed the edited compiled_ok step for multiple spectra · c579455c
  meowcat authored 5 years ago
  
  c579455c
- Merge branch 'master' into treutler-merge · ed8cf6f3
  meowcat authored 5 years ago
  
  # Conflicts: # R/leMsMs.r
  ed8cf6f3
Apr 18, 2019
- Fixing formula generation for current CRAN rcdk 3.4.7.1 and rcdklibs 2.0.0 · 49518a43
  meowcat authored 5 years ago
  
  49518a43
Apr 10, 2019
- Fixes to Treutler workflow, vignette now builds almost completely · b95b9399
  meowcat authored 5 years ago
  
  b95b9399
Apr 05, 2019
- better way to handle childIdx "transmission", fixed code for rcdk 3.4.9.2 · 1fab56e7
  meowcat authored 5 years ago
  
  1fab56e7
- description fixed · e2989309
  meowcat authored 5 years ago
  
  e2989309
- Merge remote-tracking branch 'github/branch_treutler' into treutler-merge · 6165fe8f
  meowcat authored 5 years ago
  
  Features: * improved error handling * central storage of adduct information * mbWorkflow: custom comments, MASS_SPECTROMETRY and CHROMATOGRPHY fields.
  6165fe8f
- Added the possibility to add comments with any sub tag · 260b0d5c
  Treutler authored 5 years ago
  
  260b0d5c
- Added adducts · 60b00a19
  Treutler authored 5 years ago
  
  60b00a19
Apr 03, 2019
- Bump version · 31f79498
  Steffen Neumann authored 5 years ago
  
  31f79498
- Merge branch 'master' of git.bioconductor.org:packages/RMassBank · f9ba04fd
  Steffen Neumann authored 5 years ago
  
  f9ba04fd
- Bump version · 28cc175e
  Steffen Neumann authored 5 years ago
  
  28cc175e
- Merge branch 'master' of github.com:MassBank/RMassBank · cd95da27
  Steffen Neumann authored 5 years ago
  
  cd95da27
- Merge pull request #213 from meier-rene/master · 5dcacb1e
  Steffen Neumann authored 5 years ago
  
  Do not write out empty PUBLICATION tags.
  Unverified
  
  5dcacb1e
- Merge pull request #214 from egonw/patch-1 · a43b534e
  Emma Schymanski authored 5 years ago
  
  Typo :)
  Unverified
  
  a43b534e
- Typo :) · 32e21fa2
  Egon Willighagen authored 5 years ago
  
  Unverified
  
  32e21fa2
Jan 04, 2019
- Add ImmunoOncology biocViews term · 27803648
  Kayla-Morrell authored 6 years ago
  
  27803648
Dec 05, 2018
- Do not write out empty PUBLICATION tags. · 89cba768
  René Meier authored 6 years ago
  
  89cba768
Nov 28, 2018
- Cleanup tryCatch() for generate.formula() not needed on recent rcdk, add versioned dependency · 93cb1608
  Steffen Neumann authored 6 years ago
  
  93cb1608
Nov 27, 2018
- revert enabling unit tests for now · cb6b7738
  Steffen Neumann authored 6 years ago
  
  cb6b7738
- enable unit tests, add another for for empty generated.formula(), closes #199,... · 3f01b3dc
  Steffen Neumann authored 6 years ago
  
  enable unit tests, add another for for empty generated.formula(), closes #199, add NEWS, bump version
  3f01b3dc
Nov 20, 2018
- Fixed bug and implemented restarts of web queries for more error tolerance · f93312d0
  Treutler authored 6 years ago
  
  f93312d0
- Added adducts · b918f803
  Treutler authored 6 years ago
  
  b918f803
- http://cts.fiehnlab.ucdavis.edu/service/compound/ ->... · 5aa96150
  Treutler authored 6 years ago
  
  http://cts.fiehnlab.ucdavis.edu/service/compound/ -> https://cts.fiehnlab.ucdavis.edu/service/compound/
  5aa96150
Oct 30, 2018
- bump x.y.z versions to odd y after creation of RELEASE_3_8 branch · cdbd99b0
  vobencha authored 6 years ago
  
  cdbd99b0
- bump x.y.z versions to even y prior to creation of RELEASE_3_8 branch · d9a8a2e3
  vobencha authored 6 years ago
  
  d9a8a2e3
Oct 24, 2018
- Fix for RCurl failure, as suggested by @tsufz · 0c82f3b7
  meowcat authored 6 years ago
  
  0c82f3b7
- Version bump · 371ea1b1
  Michele Stravs authored 6 years ago
  
  371ea1b1
Oct 23, 2018
- Merge remote-tracking branch 'origin/master' · 53ceaecc
  meowcat authored 6 years ago
  
  53ceaecc
- Bugfix for some PRM data with precursor scan 0 · 3df3e979
  meowcat authored 6 years ago
  
  3df3e979
Oct 19, 2018
- Fixed remaining fiehnlab URLs to https · 1ce4d162
  Steffen Neumann authored 6 years ago
  
  Unverified
  
  1ce4d162
Oct 18, 2018
- Merge pull request #210 from MassBank/sneumann-patch-2 · 5e4a3ffb
  Emma Schymanski authored 6 years ago
  
  Move base URL of CTS from http to https
  Unverified
  
  5e4a3ffb
- Merge pull request #205 from tsufz/master · f18748a2
  Emma Schymanski authored 6 years ago
  
  Change order of ION_MODE and IONIZATION to be compliant with specification
  Unverified
  
  f18748a2
- Move base URL of CTS from http to https · 2c67143a
  Steffen Neumann authored 6 years ago
  
  closes #209
  Unverified
  
  2c67143a
Oct 02, 2018
- Changed order of AC: IONIZATION and AC: ION_MODE as the record specification demands it · 80cdf2d1
  Treutler authored 6 years ago
  
  80cdf2d1
- Corrected the position of SP in records · 04032d11
  Treutler authored 6 years ago
  
  04032d11
- Added further adducts · 2ee66712
  Treutler authored 6 years ago
  
  2ee66712
- Added Li to DBE calculation · f679035e
  Treutler authored 6 years ago
  
  f679035e