Commits · 785c29a0bfbc04e2bc358fdb005719ddb3aa5a40 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Jan 10, 2018
- minor changes · 785c29a0
  Treutler authored 7 years ago
  
  785c29a0
Nov 30, 2017
- Added optional parameter RMassBank.env$verbose.output which prints information... · 52ed7116
  Treutler authored 7 years ago
  
  Added optional parameter RMassBank.env$verbose.output which prints information about absent/filtered peaks during the msmsWorkflow
  52ed7116
- Added the msp-functions to NAMESPACE · 219e19e7
  Treutler authored 7 years ago
  
  219e19e7
Nov 29, 2017
- fixed the pubchem-url for curl queries: http --> https · 08d02be8
  Treutler authored 7 years ago
  
  08d02be8
- Added option 'msp' to parameter 'readMethod' in function 'msmsRead' and... · 7eaad6e2
  Treutler authored 7 years ago
  
  Added option 'msp' to parameter 'readMethod' in function 'msmsRead' and implemented the corresponding functionality in file 'leMsmsRaw.R'.
  7eaad6e2
May 10, 2016
- Copied code from splashR-0.0.3 · e3640fa3
  Steffen Neumann authored 8 years ago
  
  e3640fa3
Apr 02, 2016
- Cactus changed their interface to https-only · 431cced1
  ermueller authored 8 years ago
  
  431cced1
Mar 08, 2016
- Reworked isotopic annotation · 7a11f9ac
  ermueller authored 9 years ago
  
  7a11f9ac
Mar 02, 2016
- Fixed SPLASH appearing in PK · 4142038a
  ermueller authored 9 years ago
  
  4142038a
Feb 20, 2016
- Isotopic annotation a bit better · a366bd84
  ermueller authored 9 years ago
  
  a366bd84
Feb 18, 2016
- Removed global variable and modularized isotopic annotation further · 94502bd3
  ermueller authored 9 years ago
  
  94502bd3
Feb 12, 2016
- Fixed bug in Recalibration if more than 1 MS1-peak falls withing the specified m/z ppm boundaries · 95bc68b6
  ermueller authored 9 years ago
  
  95bc68b6
Feb 08, 2016
- fixes #157 · f27bce01
  Michele Stravs authored 9 years ago
  
  f27bce01
Feb 05, 2016
- Fixed bug that occurs under special conditions in workflow step 2 · b5498537
  ermueller authored 9 years ago
  
  b5498537
- Fixed some minor bugs · 3998a43f
  ermueller authored 9 years ago
  
  3998a43f
Feb 03, 2016
- Now steps 4:8 will be skipped when processing only unknowns · 81b4c0a7
  ermueller authored 9 years ago
  
  81b4c0a7
- 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