generate.formula.iter: generate.formula.iter

In rcdk: Interface to the 'CDK' Libraries

generate.formula.iter

Description

Generate a list of possible formula objects given a mass and a mass tolerance.

Usage

generate.formula.iter(
  mass,
  window = 0.01,
  elements = list(c("C", 0, 50), c("H", 0, 50), c("N", 0, 50), c("O", 0, 50), c("S", 0,
    50)),
  validation = FALSE,
  charge = 0,
  as.string = TRUE
)

Arguments

mass	Required. Mass.
window	Optional. Default 0.01
elements	Optional. Default list(c('C', 0,50), c('H', 0,50), c('N', 0,50), c('O', 0,50), c('S', 0,50))
validation	Optional. Default FALSE
charge	Optional. Default FALSE
as.string	Optional. Default FALSE

rcdk documentation built on July 9, 2023, 7:27 p.m.