Files in schymane/RChemMass

Various Cheminformatic, Curation and Mass Spectrometry Functions

R/BuildStructandSeries.R R/ChemicalCuration.R R/CompTox.R R/SplitPFAS.R R/StructurePlotting.R README.md man/CAS_fix.Rd man/CAS_test.Rd man/InChIKey_test.Rd man/MolFormFromInChI.Rd man/MolFormFromSmiles.rcdk.Rd man/RtoSMILES.Rd man/adjustRgroup.Rd man/build.homol.Rd man/build.homol.byMass.Rd man/buildCDKdepictURL.Rd man/buildCompToxURL.Rd man/buildMemberLabels.Rd man/buildSeriesLabel.Rd man/buildSmiles.Rd man/check_ded2.Rd man/getAdductMassesFromFormula.Rd man/getCDKlogPs.Rd man/getCDKlogPsAndRT.Rd man/getInChI.obabel.Rd man/getInChIKey.obabel.Rd man/getPCID.smiles.Rd man/getPCIDs.CIDtype.Rd man/getPCInChIKey.Rd man/getPCdesc.title.Rd man/getPCproperty.IsoSMILES.Rd man/getPCproperty.MF.Rd man/getPCxrefs.count.Rd man/getPcCand.ExactMass.Rd man/getPcCand.coassoc.Rd man/getSmilesFromInChI.babel.Rd man/getSuspectFormulaMass.Rd man/getSuspectIdentifiers.Rd man/getSuspectInChIKey.Rd man/getSuspectInChIKey.babel.Rd man/getSuspectMasses.Rd man/renderSMILES.CDKdepict.Rd man/renderSMILES.rcdk.Rd man/renderSMILES.rcdk.default.Rd man/splitPFAS.Rd man/splitPFAS.csv.Rd man/splitPFAS.help.Rd man/splitRrange.Rd man/trimBuiltSmiles.Rd man/trimKey.Rd