generate.formula: generate.formula

In rcdk: Interface to the 'CDK' Libraries

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

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