generate.formula: generate.formula

View source: R/formula.R

generate.formulaR Documentation

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 Sept. 26, 2022, 5:09 p.m.