Commits · 9d3add2b116d9361e2e5390ff6108664a5a40980 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Dec 18, 2019
- Merge remote-tracking branch 'origin/branch_treutler' into feature/merge_229_228 · 9d3add2b
  Steffen Neumann authored 5 years ago
  
  9d3add2b
Dec 17, 2019
- Merge branch 'master' into branch_treutler · dfe079d7
  Steffen Neumann authored 5 years ago
  
  Unverified
  
  dfe079d7
- Fix merge conflicts with todays master · deaa6d34
  Steffen Neumann authored 5 years ago
  
  deaa6d34
- Converted DOS Line endings · 2ab2dcdb
  Steffen Neumann authored 5 years ago
  
  2ab2dcdb
- Merge branch 'master' into adelenelai-issue215 · 60664ceb
  Steffen Neumann authored 5 years ago
  
  Unverified
  
  60664ceb
Nov 18, 2019
- Bump version number · c8b00e9c
  meowcat authored 5 years ago
  
  c8b00e9c
- Merge branch 'master' of git.bioconductor.org:packages/RMassBank · 3147d9e0
  meowcat authored 5 years ago
  
  # Conflicts: # DESCRIPTION
  3147d9e0
- 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

Oct 29, 2019
- bump x.y.z version to odd y after creation of RELEASE_3_10 branch · f220d442
  Nitesh Turaga authored 5 years ago
  
  f220d442
- bump x.y.z version to even y prior to creation of RELEASE_3_10 branch · 2cfce217
  Nitesh Turaga authored 5 years ago
  
  2cfce217
Aug 28, 2019
- Added Se to elements of dbe computation · b9aab6b8
  Treutler authored 5 years ago
  
  b9aab6b8
- Added more adducts · 785e571a
  Treutler authored 5 years ago
  
  785e571a
- Added five compound names to records · c7a83c1c
  Treutler authored 5 years ago
  
  c7a83c1c
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
May 28, 2019

Add getCompTox to Mbworkflow #215 · f8a6a866

Adelene Lai authored 5 years ago

getCompTox retrieves DTXSID from EPA webservices using InChiKey. Modify generation of infolists and of final Mbrecord to include DTXSID.
Resolves #215

f8a6a866

May 02, 2019
- bump x.y.z versions to odd y after creation of RELEASE_3_9 branch · fc1a11f0
  Nitesh Turaga authored 5 years ago
  
  fc1a11f0
- bump x.y.z versions to even y prior to creation of RELEASE_3_9 branch · 424295b3
  Nitesh Turaga authored 5 years ago
  
  424295b3
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