Commits · 803084946519dc3948f2b1f498d42ada13b01542 · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Jul 09, 2018
- Merge branch 'master' of https://github.com/MassBank/RMassBank · 80308494
  Treutler authored 6 years ago
  
  80308494
Jul 06, 2018
- Version bump · 9abd8be0
  meowcat authored 6 years ago
  
  9abd8be0
- Merge remote-tracking branch 'Bioconductor/master' · 92dacd74
  meowcat authored 6 years ago
  
  92dacd74
Jun 28, 2018

add pNH4 to step 7 · b027f652

Emma Schymanski authored 6 years ago

Attempt to fix error I just encountered in https://github.com/MassBank/RMassBank/issues/112

b027f652

Jun 27, 2018
- Update formulaCalculator.R to account for As, Hg · 6cada572
  Emma Schymanski authored 6 years ago
  
  Attempting a fix at the RDB error messages caused by presence of As, Hg in SMILES
  6cada572
Apr 30, 2018
- bump x.y.z versions to odd y after creation of RELEASE_3_7 branch · 781a575a
  vobencha authored 6 years ago
  
  781a575a
- bump x.y.z versions to even y prior to creation of RELEASE_3_7 branch · 094299bf
  vobencha authored 6 years ago
  
  094299bf
Mar 22, 2018
- Fix Travis badge URL · 070e63a6
  Steffen Neumann authored 7 years ago
  
  070e63a6
- Merge pull request #191 from MassBank/feature-travis · db967086
  meowcat authored 7 years ago
  
  Feature travis
  db967086
- Merge pull request #190 from MassBank/fix-115 · bdc47ce4
  meowcat authored 7 years ago
  
  Fix 115
  bdc47ce4
Mar 19, 2018
- Cleanup after disabling code depending on ontoCAT · fa5dcbf1
  Steffen Neumann authored 7 years ago
  
  fa5dcbf1
- Added travis configuration · bf3134e2
  Steffen Neumann authored 7 years ago
  
  bf3134e2
- Added continuous integration · c457195e
  Steffen Neumann authored 7 years ago
  
  c457195e
- Remove code depending on ontoCAT. Closes #115 · a15c9365
  Steffen Neumann authored 7 years ago
  
  a15c9365
Mar 06, 2018
- fixed merge issue · 6009dca1
  meowcat authored 7 years ago
  
  6009dca1
- Merge remote-tracking branch 'Bioconductor/master' · d6a8a796
  meowcat authored 7 years ago
  
  # Conflicts: # DESCRIPTION # R/createMassBank.R # R/getSplash.R # R/leMsMs.r # R/leMsmsRaw.R
  d6a8a796
Jan 10, 2018
- Merge branch 'master' of https://github.com/MassBank/RMassBank · e1d52c94
  Treutler authored 7 years ago
  
  e1d52c94
- 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 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
Oct 30, 2017
- bump x.y.z versions to odd y after creation of RELEASE_3_6 branch · d6bccdbc
  Hervé Pagès authored 7 years ago
  
  d6bccdbc
- bump x.y.z versions to even y prior to creation of RELEASE_3_6 branch · ab487cda
  Hervé Pagès authored 7 years ago
  
  ab487cda
Oct 09, 2017
- version bump · 9a6ad6d6
  Michele Stravs authored 7 years ago
  
  9a6ad6d6
- Fix an issue arising from new columns in mzR header() · 8a334988
  Michele Stravs authored 7 years ago
  
  8a334988
Jul 26, 2017
- Fix an argument misassignment that's probably been there for two years · 1fa6ed3c
  meowcat authored 7 years ago
  
  1fa6ed3c
Apr 24, 2017

bump x.y.z versions to odd y after creation of 3_5 branch · 072432e9

Herve Pages authored 7 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@129129 bc3139a8-67e5-0310-9ffc-ced21a209358

072432e9

bump x.y.z versions to even y prior to creation of 3_5 branch · 64784ac3

Herve Pages authored 7 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@129126 bc3139a8-67e5-0310-9ffc-ced21a209358

64784ac3

Dec 09, 2016
- (Finally) bumped version number · 1907ec24
  Michele Stravs authored 8 years ago
  
  1907ec24
- Pubchem switch to https · 3e7289ed
  Emma Schymanski authored 8 years ago
  
  git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@124938 bc3139a8-67e5-0310-9ffc-ced21a209358
  3e7289ed
Nov 29, 2016

fix in xcms workflow (the "standard" case 1 file for each cpdID was incorrect) · 1d861383
Michele Stravs authored 8 years ago

1d861383
fixed empty molfile issue (#165), was stray line in createMolfile · 80c90026
Michele Stravs authored 8 years ago

80c90026

Update webAccess.R - PubChem has moved to https · eb10244c

schymane authored 8 years ago

"<!DOCTYPE HTML PUBLIC \"-//IETF//DTD HTML 2.0//EN\">\n<html><head>\n<title>301 Moved Permanently</title>\n</head><body>\n<h1>Moved Permanently</h1>\n<p>The document has moved <a href=\"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXWJVTOOROXGIU-UHFFFAOYSA-N/description/json\">here</a>.</p>\n</body></html>\n"
I only tried getPcID, but fixed all http to https. This probably needs to filter through to all BioC versions.

eb10244c

Oct 17, 2016

bump x.y.z versions to odd 'y' after creation of 3_4 branch · c0ea12d3

Herve Pages authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@122712 bc3139a8-67e5-0310-9ffc-ced21a209358

c0ea12d3

bump x.y.z versions to even 'y' prior to creation of 3_4 branch · 34cbede0

Herve Pages authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@122710 bc3139a8-67e5-0310-9ffc-ced21a209358

34cbede0

May 12, 2016
- Merge pull request #164 from sneumann/master · cc71371f
  meowcat authored 8 years ago
  
  Copied code from splashR-0.0.3
  cc71371f