Commits · 6e0d94768e2a1e04e9d1e56efb4185be5d6dd838 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Feb 03, 2016
- Fix for unknowns - work faster but skipping steps 4:8 not possible yet · 6e0d9476
  ermueller authored 9 years ago
  
  6e0d9476
Jan 22, 2016
- Fix in findMz.formula so it works correctly for "special" cases like findMz.formula("", "mH") · d05725f5
  Michele Stravs authored 9 years ago
  
  d05725f5
Jan 21, 2016
- fix: the ID read from the compiled record is not numeric · 94380d9d
  Michele Stravs authored 9 years ago
  
  94380d9d
- Merge remote-tracking branch 'ermueller/master' · 2f6d9347
  Michele Stravs authored 9 years ago
  
  2f6d9347
- Merge remote-tracking branch 'origin/sneumann-patch-1' · 59a94c20
  Michele Stravs authored 9 years ago
  
  59a94c20
Jan 20, 2016
- Changed it so that molfiles don't get generated when tentative or unknown,... · ea9850ed
  ermueller authored 9 years ago
  
  Changed it so that molfiles don't get generated when tentative or unknown, also no mention in list.tsv
  ea9850ed
- Added new tentative and unknown functionality to RMassbank · c6377202
  ermueller authored 9 years ago
  
  c6377202
Jan 19, 2016
- Fixed minor bug related to double slashes in records with the parser · 1dda9652
  ermueller authored 9 years ago
  
  1dda9652
Jan 18, 2016
- PK integrated · a11bab46
  ermueller authored 9 years ago
  
  a11bab46
Jan 15, 2016
- Set rtShift to 0.0 and use CC-BY in the default settings, closes #147 · 9827c5bb
  Steffen Neumann authored 9 years ago
  
  9827c5bb
Jan 06, 2016
- Changed docs because of that bug · d2a8695e
  ermueller authored 9 years ago
  
  d2a8695e
- Bugfix · 0b08180e
  ermueller authored 9 years ago
  
  0b08180e
- Tentative and unknown retrieval added - subject to change · 7d1cee3e
  ermueller authored 9 years ago
  
  7d1cee3e
Dec 19, 2015
- Merge branch 'master' of https://github.com/sneumann/RMassBank · 8bb85982
  ermueller authored 9 years ago
  
  8bb85982
Dec 18, 2015
- Use MS instead of a COMMENT for the SPLASH · ae608736
  Steffen Neumann authored 9 years ago
  
  ae608736
Dec 17, 2015
- Add a SPLASH to the COMMENTS section. Closes #136 · ae1b3504
  Steffen Neumann authored 9 years ago
  
  ae1b3504
- Forgot to add one folder · 3719a719
  ermueller authored 9 years ago
  
  3719a719
- Integrated proper unit testing with R CMD check · 0297b1d5
  ermueller authored 9 years ago
  
  0297b1d5
- Cleaned up format · bedf1624
  ermueller authored 9 years ago
  
  bedf1624
- Changed default license to CC BY #128 · a67f6f6c
  ermueller authored 9 years ago
  
  a67f6f6c
Dec 16, 2015
- Merge https://github.com/MassBank/RMassBank · fd877207
  ermueller authored 9 years ago
  
  fd877207
- Commit for merge reasons · 28228ee3
  ermueller authored 9 years ago
  
  28228ee3
- Test rename · f97a8811
  ermueller authored 9 years ago
  
  f97a8811
- Renamed file · 3573dd23
  ermueller authored 9 years ago
  
  3573dd23
Dec 14, 2015

Fixed issues that arose in current R-devel (3.3), which apparently introduced... · 4ac4e8cb

Michele Stravs authored 9 years ago

Fixed issues that arose in current R-devel (3.3), which apparently introduced a behaviour change in aggregate() and makes rcdk generate.formula() produce warnings.

4ac4e8cb

Dec 09, 2015
- fixed bug (where did this come from??) · d4fc9911
  Michele Stravs authored 9 years ago
  
  d4fc9911
Dec 01, 2015
- fixed version number · 63cbc944
  Michele Stravs authored 9 years ago
  
  63cbc944
Nov 27, 2015
- Fixed a superfluous warning message relating to issue #72 · b0f2cb22
  ermueller authored 9 years ago
  
  b0f2cb22
- Merge remote-tracking branch 'origin/master' · aa846ad8
  ermueller authored 9 years ago
  
  aa846ad8
- Trying something out · 6d37f883
  ermueller authored 9 years ago
  
  6d37f883
- Roxygen docs ficed and getCSID exported · 1d48adba
  ermueller authored 9 years ago
  
  1d48adba
Oct 22, 2015
- Forgot to commit RAW reader function · e6df5a81
  ermueller authored 9 years ago
  
  e6df5a81
Oct 14, 2015
- Fixed showmethod · fefec965
  ermueller authored 9 years ago
  
  fefec965
- Removed old merge conflict comment · f12adacc
  ermueller authored 9 years ago
  
  f12adacc
- Typo · 5b835e39
  ermueller authored 9 years ago
  
  5b835e39
- FInish refactoring and adjusted other small things, 1 unit test added · 261786a3
  ermueller authored 9 years ago
  
  261786a3
Oct 05, 2015
- Modularized Isotopic annotation, still needs tweaks · 8f7a0ef4
  ermueller authored 9 years ago
  
  8f7a0ef4
Sep 20, 2015
- Renewed documentation · 8b81acba
  ermueller authored 9 years ago
  
  8b81acba
- Removed function that makes no sense with new workspace structure · e3503fb4
  ermueller authored 9 years ago
  
  e3503fb4
Sep 17, 2015

Several changes, refactoring almost complete, showmethod adjusted, much less... · 78fc7b52

ermueller authored 9 years ago

Several changes, refactoring almost complete, showmethod adjusted, much less notesand warnings in R CMD check, isotopic annotation error fixed

78fc7b52