generate.formula: generate.formula

Description Usage Arguments

View source: R/formula.R

Description

generate.formula

Usage

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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 March 13, 2020, 1:30 a.m.