lewis_senior: LEWIS and SENIOR checks

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

LEWIS and SENIOR checks

Description

LEWIS molecular formula valence test and SENIOR test for the existence of molecular graphs.

Usage

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

senior(
  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

Boolean vector of check results for each molecular formula.

Examples

element_frequencies <- elementFrequencies(c('C12H22O11','C12H22NO11'))
lewis(element_frequencies)
senior(element_frequencies)

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