Commits · 1d25b28a170fa30b3422a1dc8d2b6945e0d7c8c4 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Jul 30, 2018
- Added SP to MB workflow · 1d25b28a
  Treutler authored 6 years ago
  
  1d25b28a
Jul 27, 2018
- added export of invalid records, decomposed the export of records and molfiles · 97087e63
  Treutler authored 6 years ago
  
  97087e63
Jan 10, 2018
- fixed line endings #2 · f9ef3ef9
  Treutler authored 7 years ago
  
  f9ef3ef9
- fixed line endings · 7f36ba82
  Treutler authored 7 years ago
  
  7f36ba82
- minor change · dab3e18f
  Treutler authored 7 years ago
  
  dab3e18f
- minor changes · 785c29a0
  Treutler authored 7 years ago
  
  785c29a0
Nov 29, 2017

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

Nov 29, 2016
- fixed empty molfile issue (#165), was stray line in createMolfile · 80c90026
  Michele Stravs authored 8 years ago
  
  80c90026
Apr 11, 2016

Push current fixed version · 3271f25f

Emma Schymanski authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@116140 bc3139a8-67e5-0310-9ffc-ced21a209358

3271f25f

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 18, 2016
- Removed global variable and modularized isotopic annotation further · 94502bd3
  ermueller authored 9 years ago
  
  94502bd3
Feb 08, 2016
- fixes #157 · f27bce01
  Michele Stravs authored 9 years ago
  
  f27bce01
Jan 21, 2016
- fix: the ID read from the compiled record is not numeric · 94380d9d
  Michele Stravs authored 9 years ago
  
  94380d9d
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 18, 2016
- PK integrated · a11bab46
  ermueller authored 9 years ago
  
  a11bab46
Jan 06, 2016
- Tentative and unknown retrieval added - subject to change · 7d1cee3e
  ermueller authored 9 years ago
  
  7d1cee3e
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
Dec 14, 2015

Update RMassBank to refactored version 1.99 · 423104df

Emma Schymanski authored 9 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@111465 bc3139a8-67e5-0310-9ffc-ced21a209358

423104df

Sep 02, 2015
- Names were in all caps · feb724fa
  ermueller authored 9 years ago
  
  feb724fa
- CID: now in front of pubchem entries · 6dcb8dec
  ermueller authored 9 years ago
  
  6dcb8dec
Jul 28, 2015
- Updated inline documentation for new arguments and new classes/methods. Fixed... · 64d3da74
  Michele Stravs authored 9 years ago
  
  Updated inline documentation for new arguments and new classes/methods. Fixed minor bugs. Passes R CMD check w/ standard vignette.
  64d3da74
Jul 23, 2015
- fix mistake in mbWorkflow · b78ee28e
  Michele Stravs authored 9 years ago
  
  b78ee28e
Jul 21, 2015
- mbWorkflow working · bd8d9bea
  Michele Stravs authored 9 years ago
  
  bd8d9bea
Jul 19, 2015
- Fillprecursorscan not needed anymore · 1055dc92
  ermueller authored 9 years ago
  
  1055dc92
Jun 14, 2015
- Wrong variable name · 3e5bc825
  ermueller authored 9 years ago
  
  3e5bc825
- Added fallback for nonbabelusers in case Cactus is down · 1cd9179c
  ermueller authored 9 years ago
  
  1cd9179c
May 17, 2015
- Tidied up gatherData and solved addPeaks problem · 1e3d96f0
  ermueller authored 9 years ago
  
  1e3d96f0
- Fixed CID: in front of some pubchem CIDs · cc56d381
  ermueller authored 9 years ago
  
  cc56d381
Mar 31, 2015
- Update ex Github · 3fd9c9c2
  Emma Schymanski authored 10 years ago
  
  git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@101653 bc3139a8-67e5-0310-9ffc-ced21a209358
  3fd9c9c2
- Small adjustments, parameter for mbworkflow is better now · c1979023
  ermueller authored 10 years ago
  
  c1979023
Mar 24, 2015
- Fixed various smaller problems · 353f019a
  ermueller authored 10 years ago
  
  353f019a
Mar 18, 2015
- gatherData and several other issues · 6aac3446
  ermueller authored 10 years ago
  
  6aac3446
Feb 01, 2015
- Added functionality so that CTS isn't neccessarily needed anymore · 7c205c10
  ermueller authored 10 years ago
  
  7c205c10
Jan 19, 2015
- Added a possible fix for the gatherdata problem in a comment · 1c3ba7b0
  ermueller authored 10 years ago
  
  1c3ba7b0
Dec 18, 2014
- Warning message in gatherData avoided · 4756ea45
  ermueller authored 10 years ago
  
  4756ea45
Dec 08, 2014
- Half a fix for dbname access · 32e83c49
  ermueller authored 10 years ago
  
  32e83c49
Nov 25, 2014
- Erased the codesnippet from the vignette · bc151b6a
  ermueller authored 10 years ago
  
  bc151b6a