rcdk (version 3.5.0)

generate.formula.iter: 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