rdbe: Calculate the rings plus double bonds equivalent

In jasenfinch/mzAnnotation: Tools for Putative Annotation of Electrospray Ionisation High Resolution Mass Spectrometry Data

Calculate the rings plus double bonds equivalent

Description

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)

jasenfinch/mzAnnotation documentation built on Feb. 25, 2023, 1:27 a.m.