R/FindElement.R

In ManuelPerisDiaz/CysMpro: Mass Spectrometry-Based Structural Analysis of Metalloproteins

FindElement <- function(residue) {
  if (residue == "A")
    element <- c(C = 3, H = 5, N = 1, O = 1, S = 0)
  if (residue == "R")
    element <- c(C = 6, H = 12, N = 4, O = 1, S = 0)
  if (residue == "N")
    element <- c(C = 4, H = 6, N = 2, O = 2, S = 0)
  if (residue == "D")
    element <- c(C = 4, H = 5, N = 1, O = 3, S = 0)
  if (residue == "E")
    element <- c(C = 5, H = 7, N = 1, O = 3, S = 0)
  if (residue == "Q")
    element <- c(C = 5, H = 8, N = 2, O = 2, S = 0)
  if (residue == "G")
    element <- c(C = 2, H = 3, N = 1, O = 1, S = 0)
  if (residue == "H")
    element <- c(C = 6, H = 7, N = 3, O = 1, S = 0)
  if (residue == "I")
    element <- c(C = 6, H = 11, N = 1, O = 1, S = 0)
  if (residue == "L")
    element <- c(C = 6, H = 11, N = 1, O = 1, S = 0)
  if (residue == "K")
    element <- c(C = 6, H = 12, N = 2, O = 1, S = 0)
  if (residue == "M")
    element <- c(C = 5, H = 9, N = 1, O = 1, S = 1)
  if (residue == "F")
    element <- c(C = 9, H = 9, N = 1, O = 1, S = 0)
  if (residue == "P")
    element <- c(C = 5, H = 7, N = 1, O = 1, S = 0)
  if (residue == "S")
    element <- c(C = 3, H = 5, N = 1, O = 2, S = 0)
  if (residue == "T")
    element <- c(C = 4, H = 7, N = 1, O = 2, S = 0)
  if (residue == "W")
    element <- c(C = 11, H = 10, N = 2, O = 1, S = 0)
  if (residue == "Y")
    element <- c(C = 9, H = 9, N = 1, O = 2, S = 0)
  if (residue == "V")
    element <- c(C = 5, H = 9, N = 1, O = 1, S = 0)
  if (residue == "C")
    element <- c(C = 3, H = 5, N = 1, O = 1, S = 1)
  return(element)
}