Commits · e1d52c947b00a5140b60ebefb6db3c1799f1b37f · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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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
Jul 26, 2017
- Fix an argument misassignment that's probably been there for two years · 1fa6ed3c
  meowcat authored 7 years ago
  
  1fa6ed3c
Dec 09, 2016
- (Finally) bumped version number · 1907ec24
  Michele Stravs authored 8 years ago
  
  1907ec24
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

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