Calculate the rings plus double bonds equivalent — rdbe • mzAnnotation

Calculate the rings plus double bonds equivalent (RDBE) for molecular formulas.

Usage

rdbe(
  element_frequencies,
  valences = list(C = 4, H = 1, N = 3, O = 2, P = 3, S = 4)
)

Arguments

element_frequencies: table of element frequencies for a set of molecular formulas as returned by elementFrequencies().
valences: named list of element valences

Value

A vector of RDBE values.

Examples

element_frequencies <- elementFrequencies(c('C12H22O11','C12H22NO11'))
rdbe(element_frequencies)
#> [1] 2.0 2.5