Add getCompTox to Mbworkflow #215

DESCRIPTION

@@ -1,63 +1,65 @@
-Package: RMassBank
-Type: Package
-Title: Workflow to process tandem MS files and build MassBank records
-Version: 2.11.2
-Authors@R: c(
-    person(given = "RMassBank at Eawag", email = "massbank@eawag.ch",
-    role=c("cre")),
-    person(given = "Michael A.", family = "Stravs", email =
-    "michael.stravs@eawag.ch", role=c("aut")), person(given = "Emma L.",
-    family = "Schymanski", email = "emma.schymanski@eawag.ch", role=c("aut")),
-    person(given = "Steffen", family = "Neumann", role = "aut", email =
-    "sneumann@ipb-halle.de"), person(given = "Erik", family = "Muller", role =
-    "aut", email = "erik.mueller@student.uni-halle.de"), person(given =
-    "Tobias", family = "Schulze", role = "ctb", email =
-    "tobias.schulze@ufz.de") )
-Author: Michael Stravs, Emma Schymanski, Steffen Neumann, Erik Mueller, with
-    contributions from Tobias Schulze
-Maintainer: RMassBank at Eawag <massbank@eawag.ch>
-Description: Workflow to process tandem MS files and build MassBank records.
-    Functions include automated extraction of tandem MS spectra, formula
-    assignment to tandem MS fragments, recalibration of tandem MS spectra with
-    assigned fragments, spectrum cleanup, automated retrieval of compound
-    information from Internet databases, and export to MassBank records.
-License: Artistic-2.0
-SystemRequirements: OpenBabel
-biocViews: Bioinformatics, MassSpectrometry, Metabolomics, Software
-Depends:
-    Rcpp
-Encoding: UTF-8
-Imports:
-    XML,RCurl,rjson,S4Vectors,digest,
-    rcdk(>= 3.4.7.1),yaml,mzR,methods,Biobase,MSnbase,httr
-Suggests:
-    gplots,RMassBankData,
-    xcms (>= 1.37.1),
-    CAMERA,
-    RUnit,
-    enviPat
-Collate:
-    'alternateAnalyze.R'
-    'createMassBank.R'
-    'formulaCalculator.R'
-    'getSplash.R'
-    'leCsvAccess.R'
-    'leMsMs.r'
-    'leMsmsRaw.R'
-    'msmsRawExtensions.r'
-    'settings_example.R'
-    'webAccess.R'
-    'deprofile.R'
-    'parseMassBank.R'
-    'SpectrumClasses.R'
-    'SpectrumMethods.R'
-    'RmbWorkspace.R'
-    'RmbWorkspaceUpdate.R'
-    'SpectraSetMethods.R'
-    'AggregateMethods.R'
-    'validateMassBank.R'
-    'tools.R'
-    'msmsRead.R'
-    'Isotopic_Annotation.R'
-    'zzz.R'
-RoxygenNote: 6.1.0
+Package: RMassBank
+Type: Package
+Title: Workflow to process tandem MS files and build MassBank records
+Version: 2.15.1
+Authors@R: c(
+    person(given = "RMassBank at Eawag", email = "massbank@eawag.ch",
+    role=c("cre")),
+    person(given = "Michael A.", family = "Stravs", email =
+    "michael.stravs@eawag.ch", role=c("aut")), person(given = "Emma L.",
+    family = "Schymanski", email = "emma.schymanski@eawag.ch", role=c("aut")),
+    person(given = "Steffen", family = "Neumann", role = "aut", email =
+    "sneumann@ipb-halle.de"), person(given = "Erik", family = "Muller", role =
+    "aut", email = "erik.mueller@student.uni-halle.de"), person(given =
+    "Tobias", family = "Schulze", role = "ctb", email =
+    "tobias.schulze@ufz.de"), person(given =
+    "Hendrik", family = "Treutler", role = "ctb", email =
+    "hendrik.treutler@gmail.com") )
+Author: Michael Stravs, Emma Schymanski, Steffen Neumann, Erik Mueller, with
+    contributions from Tobias Schulze
+Maintainer: RMassBank at Eawag <massbank@eawag.ch>
+Description: Workflow to process tandem MS files and build MassBank records.
+    Functions include automated extraction of tandem MS spectra, formula
+    assignment to tandem MS fragments, recalibration of tandem MS spectra with
+    assigned fragments, spectrum cleanup, automated retrieval of compound
+    information from Internet databases, and export to MassBank records.
+License: Artistic-2.0
+SystemRequirements: OpenBabel
+biocViews: ImmunoOncology, Bioinformatics, MassSpectrometry, Metabolomics, Software
+Depends:
+    Rcpp
+Encoding: UTF-8
+Imports:
+    XML,RCurl,rjson,S4Vectors,digest,
+    rcdk,yaml,mzR,methods,Biobase,MSnbase,httr,
+    enviPat
+Suggests:
+    gplots,RMassBankData,
+    xcms (>= 1.37.1),
+    CAMERA,
+    RUnit
+Collate:
+    'alternateAnalyze.R'
+    'createMassBank.R'
+    'formulaCalculator.R'
+    'getSplash.R'
+    'leCsvAccess.R'
+    'leMsMs.r'
+    'leMsmsRaw.R'
+    'msmsRawExtensions.r'
+    'settings_example.R'
+    'webAccess.R'
+    'deprofile.R'
+    'parseMassBank.R'
+    'SpectrumClasses.R'
+    'SpectrumMethods.R'
+    'RmbWorkspace.R'
+    'RmbWorkspaceUpdate.R'
+    'SpectraSetMethods.R'
+    'AggregateMethods.R'
+    'validateMassBank.R'
+    'tools.R'
+    'msmsRead.R'
+    'Isotopic_Annotation.R'
+    'zzz.R'
+RoxygenNote: 6.1.1