Function reference • cheminf

Example data

amino_acids: Example amino acids

Metabolite databases

MetaboliteDatabase-class: MetaboliteDatabase S4 class

metaboliteDB(): Create a metabolite ionisation database

entries() descriptors() nEntries() filterMR() filterER() filterIP() filterEntries() filterMF(): Metabolite database utility methods

calcAdducts() PIPsearch(): Ionisation product searches of a metabolite database

Other

chemicalDescriptors(): Calculate chemical descriptors

smartsSearch(): SMARTS substructure search

convert(): Convert chemical structure notation

smilesToMF() smilesToAccurateMass(): Convert a SMILES structure to a molecular formula or accurate mass

ionisationProducts(): Calculate ionisation products for a SMILES structure