├── .gitignore ├── CITATION ├── DESCRIPTION ├── NAMESPACE ├── NEWS ├── R ├── BuildStructandSeries.R ├── ChemicalCuration.R ├── CompTox.R ├── SplitPFAS.R └── StructurePlotting.R ├── README.md ├── README_installation.txt ├── inst └── extdata │ ├── Fluroseedset_1to30.csv │ ├── PFAS_SplitSmiles_ExamplesExt.csv │ └── SplitPFAS_smarts.txt └── man ├── CAS_fix.Rd ├── CAS_test.Rd ├── InChIKey_test.Rd ├── MolFormFromInChI.Rd ├── MolFormFromSmiles.rcdk.Rd ├── RtoSMILES.Rd ├── adjustRgroup.Rd ├── build.homol.Rd ├── build.homol.byMass.Rd ├── buildCDKdepictURL.Rd ├── buildCompToxURL.Rd ├── buildMemberLabels.Rd ├── buildSeriesLabel.Rd ├── buildSmiles.Rd ├── check_ded2.Rd ├── getAdductMassesFromFormula.Rd ├── getCDKlogPs.Rd ├── getCDKlogPsAndRT.Rd ├── getInChI.obabel.Rd ├── getInChIKey.obabel.Rd ├── getPCID.smiles.Rd ├── getPCIDs.CIDtype.Rd ├── getPCInChIKey.Rd ├── getPCdesc.title.Rd ├── getPCproperty.IsoSMILES.Rd ├── getPCproperty.MF.Rd ├── getPCxrefs.count.Rd ├── getPcCand.ExactMass.Rd ├── getPcCand.coassoc.Rd ├── getSmilesFromInChI.babel.Rd ├── getSuspectFormulaMass.Rd ├── getSuspectIdentifiers.Rd ├── getSuspectInChIKey.Rd ├── getSuspectInChIKey.babel.Rd ├── getSuspectMasses.Rd ├── renderSMILES.CDKdepict.Rd ├── renderSMILES.rcdk.Rd ├── renderSMILES.rcdk.default.Rd ├── splitPFAS.Rd ├── splitPFAS.csv.Rd ├── splitPFAS.help.Rd ├── splitRrange.Rd ├── trimBuiltSmiles.Rd └── trimKey.Rd /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/.gitignore -------------------------------------------------------------------------------- /CITATION: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/CITATION -------------------------------------------------------------------------------- /DESCRIPTION: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/DESCRIPTION -------------------------------------------------------------------------------- /NAMESPACE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/NAMESPACE -------------------------------------------------------------------------------- /NEWS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/NEWS -------------------------------------------------------------------------------- /R/BuildStructandSeries.R: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/R/BuildStructandSeries.R -------------------------------------------------------------------------------- /R/ChemicalCuration.R: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/R/ChemicalCuration.R -------------------------------------------------------------------------------- /R/CompTox.R: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/R/CompTox.R -------------------------------------------------------------------------------- /R/SplitPFAS.R: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/R/SplitPFAS.R -------------------------------------------------------------------------------- /R/StructurePlotting.R: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/R/StructurePlotting.R -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/README.md -------------------------------------------------------------------------------- /README_installation.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/README_installation.txt -------------------------------------------------------------------------------- /inst/extdata/Fluroseedset_1to30.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/inst/extdata/Fluroseedset_1to30.csv -------------------------------------------------------------------------------- /inst/extdata/PFAS_SplitSmiles_ExamplesExt.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/inst/extdata/PFAS_SplitSmiles_ExamplesExt.csv -------------------------------------------------------------------------------- /inst/extdata/SplitPFAS_smarts.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/inst/extdata/SplitPFAS_smarts.txt -------------------------------------------------------------------------------- /man/CAS_fix.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/CAS_fix.Rd -------------------------------------------------------------------------------- /man/CAS_test.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/CAS_test.Rd -------------------------------------------------------------------------------- /man/InChIKey_test.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/InChIKey_test.Rd -------------------------------------------------------------------------------- /man/MolFormFromInChI.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/MolFormFromInChI.Rd -------------------------------------------------------------------------------- /man/MolFormFromSmiles.rcdk.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/MolFormFromSmiles.rcdk.Rd -------------------------------------------------------------------------------- /man/RtoSMILES.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/RtoSMILES.Rd -------------------------------------------------------------------------------- /man/adjustRgroup.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/adjustRgroup.Rd -------------------------------------------------------------------------------- /man/build.homol.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/build.homol.Rd -------------------------------------------------------------------------------- /man/build.homol.byMass.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/build.homol.byMass.Rd -------------------------------------------------------------------------------- /man/buildCDKdepictURL.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/buildCDKdepictURL.Rd -------------------------------------------------------------------------------- /man/buildCompToxURL.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/buildCompToxURL.Rd -------------------------------------------------------------------------------- /man/buildMemberLabels.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/buildMemberLabels.Rd -------------------------------------------------------------------------------- /man/buildSeriesLabel.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/buildSeriesLabel.Rd -------------------------------------------------------------------------------- /man/buildSmiles.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/buildSmiles.Rd -------------------------------------------------------------------------------- /man/check_ded2.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/check_ded2.Rd -------------------------------------------------------------------------------- /man/getAdductMassesFromFormula.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getAdductMassesFromFormula.Rd -------------------------------------------------------------------------------- /man/getCDKlogPs.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getCDKlogPs.Rd -------------------------------------------------------------------------------- /man/getCDKlogPsAndRT.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getCDKlogPsAndRT.Rd -------------------------------------------------------------------------------- /man/getInChI.obabel.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getInChI.obabel.Rd -------------------------------------------------------------------------------- /man/getInChIKey.obabel.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getInChIKey.obabel.Rd -------------------------------------------------------------------------------- /man/getPCID.smiles.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPCID.smiles.Rd -------------------------------------------------------------------------------- /man/getPCIDs.CIDtype.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPCIDs.CIDtype.Rd -------------------------------------------------------------------------------- /man/getPCInChIKey.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPCInChIKey.Rd -------------------------------------------------------------------------------- /man/getPCdesc.title.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPCdesc.title.Rd -------------------------------------------------------------------------------- /man/getPCproperty.IsoSMILES.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPCproperty.IsoSMILES.Rd -------------------------------------------------------------------------------- /man/getPCproperty.MF.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPCproperty.MF.Rd -------------------------------------------------------------------------------- /man/getPCxrefs.count.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPCxrefs.count.Rd -------------------------------------------------------------------------------- /man/getPcCand.ExactMass.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPcCand.ExactMass.Rd -------------------------------------------------------------------------------- /man/getPcCand.coassoc.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getPcCand.coassoc.Rd -------------------------------------------------------------------------------- /man/getSmilesFromInChI.babel.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getSmilesFromInChI.babel.Rd -------------------------------------------------------------------------------- /man/getSuspectFormulaMass.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getSuspectFormulaMass.Rd -------------------------------------------------------------------------------- /man/getSuspectIdentifiers.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getSuspectIdentifiers.Rd -------------------------------------------------------------------------------- /man/getSuspectInChIKey.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getSuspectInChIKey.Rd -------------------------------------------------------------------------------- /man/getSuspectInChIKey.babel.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getSuspectInChIKey.babel.Rd -------------------------------------------------------------------------------- /man/getSuspectMasses.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/getSuspectMasses.Rd -------------------------------------------------------------------------------- /man/renderSMILES.CDKdepict.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/renderSMILES.CDKdepict.Rd -------------------------------------------------------------------------------- /man/renderSMILES.rcdk.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/renderSMILES.rcdk.Rd -------------------------------------------------------------------------------- /man/renderSMILES.rcdk.default.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/renderSMILES.rcdk.default.Rd -------------------------------------------------------------------------------- /man/splitPFAS.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/splitPFAS.Rd -------------------------------------------------------------------------------- /man/splitPFAS.csv.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/splitPFAS.csv.Rd -------------------------------------------------------------------------------- /man/splitPFAS.help.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/splitPFAS.help.Rd -------------------------------------------------------------------------------- /man/splitRrange.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/splitRrange.Rd -------------------------------------------------------------------------------- /man/trimBuiltSmiles.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/trimBuiltSmiles.Rd -------------------------------------------------------------------------------- /man/trimKey.Rd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schymane/RChemMass/HEAD/man/trimKey.Rd --------------------------------------------------------------------------------