Added functionality for the record validation

DESCRIPTION

 Package: RMassBank
 Type: Package
 Title: Workflow to process tandem MS files and build MassBank records
-Version: 1.3.0
+Version: 1.3.0
 Author: Michael Stravs, Emma Schymanski
 Maintainer: Michael Stravs, Emma Schymanski <massbank@eawag.ch>
 Description: Workflow to process tandem MS files and build MassBank records.
@@ -12,9 +12,25 @@ Description: Workflow to process tandem MS files and build MassBank records.
 License: Artistic-2.0
 SystemRequirements: OpenBabel
 biocViews: Bioinformatics, MassSpectrometry, Metabolomics, Software
-Depends: rcdk,yaml,mzR,methods
-Imports: XML,RCurl
-Suggests: gplots,RMassBankData,xcms
-Collate: 'createMassBank.R' 'formulaCalculator.R' 'leCsvAccess.R'
-        'leMsMs.r' 'leMsmsRaw.R' 'settings_example.R' 'webAccess.R'
-        'deprofile.R' 'RmbWorkspace.R'
+Depends:
+    rcdk,yaml,mzR,methods
+Imports:
+    XML,RCurl
+Suggests:
+    gplots,RMassBankData,xcms (>= 1.37.1),
+    CAMERA,
+    ontoCAT,
+    RUnit
+Collate:
+    'createMassBank.R'
+    'formulaCalculator.R'
+    'leCsvAccess.R'
+    'leMsMs.r'
+    'leMsmsRaw.R'
+    'settings_example.R'
+    'webAccess.R'
+    'deprofile.R'
+    'parseMassBank.R'
+    'RmbWorkspace.R'
+    'validateMassBank.R'
+    'zzz.R'

NAMESPACE

@@ -55,6 +55,7 @@ export(multiply.formula)
 export(newMbWorkspace)
 export(newMsmsWorkspace)
 export(order.formula)
+export(parseMassBank)
 export(ppm)
 export(problematicPeaks)
 export(readMbdata)
@@ -67,8 +68,10 @@ export(recalibrateSingleSpec)
 export(recalibrateSpectra)
 export(resetInfolists)
 export(resetList)
+export(smiles2mass)
 export(to.limits.rcdk)
 export(toMassbank)
+export(validate)
 exportClasses(mbWorkspace)
 exportClasses(msmsWorkspace)
 exportMethods(show)