generate.formula {rcdk}

generate.formula

Description

generate.formula

Usage

generate.formula(
  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
)

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