DESCRIPTION

Package: RChemMass
Type: Package
Title: Various Cheminformatic, Curation and Mass Spectrometry Functions
Version: 0.1.28
Author: Emma Schymanski
Authors@R: c(person('Emma', 'Schymanski', role=c('aut','cre'), email='emma.schymanski@uni.lu'),
			person('Rajarshi', 'Guha', role=c('ctb'), email='rajarshi.guha@gmail.com'),
			person('Zachary', 'Charlop-Powers', role=c('ctb'), email='zach.charlop.powers@gmail.com'))
Maintainer: Emma Schymanski <emma.schymanski@uni.lu>
Description: RChemMass combines many useful functions for manipulating 
    structures, retrieving identifiers, calculating values etc. with a
	focus on functions relevant for non-target small molecule mass 
	spectrometry (hence RChemMass = R+Cheminformatics+MassSpec).
	This builds on many functions authored by others - thank you 
	to those who have contributed indirectly through their work 
	and discussions! Function specific contributors are mentioned 
	in the function documentation.
License: Artistic-2.0
SystemRequirements: OpenBabel, splitPFAS
Depends: 
    rcdk,rcdklibs,RMassBank,curl,rsvg,enviPat,rjson,httr
Suggests: 
    devtools,rinchi,mzR
Collate:
  'BuildStructandSeries.R'
	'ChemicalCuration.R'
	'CompTox.R'
	'StructurePlotting.R'
	'SplitPFAS.R'
Encoding: UTF-8
LazyData: true
RoxygenNote: 7.0.0