Defines functions extractCTDC

Documented in extractCTDC

#' CTD Descriptors - Composition
#' This function calculates the Composition descriptor of the
#' CTD descriptors (dim: 21).
#' @param x A character vector, as the input protein sequence.
#' @return A length 21 named vector
#' @keywords extract CTD Composition
#' @aliases extractCTDC
#' @author Nan Xiao <\url{https://nanx.me}>
#' @seealso See \code{\link{extractCTDT}} and \code{\link{extractCTDD}}
#' for Transition and Distribution of the CTD descriptors.
#' @export extractCTDC
#' @note For this descriptor type, users need to intelligently evaluate
#' the underlying details of the descriptors provided, instead of using
#' this function with their data blindly. It would be wise to use some
#' negative and positive control comparisons where relevant to help guide
#' interpretation of the results.
#' @references
#' Inna Dubchak, Ilya Muchink, Stephen R. Holbrook and Sung-Hou Kim.
#' Prediction of protein folding class using global description of
#' amino acid sequence. \emph{Proceedings of the National Academy of Sciences}.
#' USA, 1995, 92, 8700-8704.
#' Inna Dubchak, Ilya Muchink, Christopher Mayor, Igor Dralyuk and Sung-Hou Kim.
#' Recognition of a Protein Fold in the Context of the SCOP classification.
#' \emph{Proteins: Structure, Function and Genetics}, 1999, 35, 401-407.
#' @examples
#' x = readFASTA(system.file("protseq/P00750.fasta", package = "protr"))[[1]]
#' extractCTDC(x)

extractCTDC = function(x) {

  if (protcheck(x) == FALSE)
    stop('x has unrecognized amino acid type')

  group1 = list(
    'hydrophobicity'  = c('R', 'K', 'E', 'D', 'Q', 'N'),
    'normwaalsvolume' = c('G', 'A', 'S', 'T', 'P', 'D', 'C'),
    'polarity'        = c('L', 'I', 'F', 'W', 'C', 'M', 'V', 'Y'),
    'polarizability'  = c('G', 'A', 'S', 'D', 'T'),
    'charge'          = c('K', 'R'),
    'secondarystruct' = c('E', 'A', 'L', 'M', 'Q', 'K', 'R', 'H'),
    'solventaccess'   = c('A', 'L', 'F', 'C', 'G', 'I', 'V', 'W'))

  group2 = list(
    'hydrophobicity'  = c('G', 'A', 'S', 'T', 'P', 'H', 'Y'),
    'normwaalsvolume' = c('N', 'V', 'E', 'Q', 'I', 'L'),
    'polarity'        = c('P', 'A', 'T', 'G', 'S'),
    'polarizability'  = c('C', 'P', 'N', 'V', 'E', 'Q', 'I', 'L'),
    'charge'          = c('A', 'N', 'C', 'Q', 'G', 'H', 'I', 'L',
                          'M', 'F', 'P', 'S', 'T', 'W', 'Y', 'V'),
    'secondarystruct' = c('V', 'I', 'Y', 'C', 'W', 'F', 'T'),
    'solventaccess'   = c('R', 'K', 'Q', 'E', 'N', 'D'))

  group3 = list(
    'hydrophobicity'  = c('C', 'L', 'V', 'I', 'M', 'F', 'W'),
    'normwaalsvolume' = c('M', 'H', 'K', 'F', 'R', 'Y', 'W'),
    'polarity'        = c('H', 'Q', 'R', 'K', 'N', 'E', 'D'),
    'polarizability'  = c('K', 'M', 'H', 'F', 'R', 'Y', 'W'),
    'charge'          = c('D', 'E'),
    'secondarystruct' = c('G', 'N', 'P', 'S', 'D'),
    'solventaccess'   = c('M', 'S', 'P', 'T', 'H', 'Y'))

  xSplitted = strsplit(x, split = '')[[1]]
  n = nchar(x)

  # Get groups for each property & each amino acid

  g1 = lapply(group1, function(g) length(which(xSplitted %in% g)))
  names(g1) = paste(names(g1), 'Group1', sep = '.')
  g2 = lapply(group2, function(g) length(which(xSplitted %in% g)))
  names(g2) = paste(names(g2), 'Group2', sep = '.')
  g3 = lapply(group3, function(g) length(which(xSplitted %in% g)))
  names(g3) = paste(names(g3), 'Group3', sep = '.')
  CTDC = unlist(c(g1, g2, g3))/n
  # This reorders the groups from
  # p1.g1, p2.g1, p3.g1 ...
  # to
  # p1.g1, p1.g2, p1.g3 ...
  # This reordering is not really important
  # just to make the results look pretty
  ids = unlist(lapply(1:7, function(x) x + c(0, 7, 14)))



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protr documentation built on July 15, 2018, 9:05 a.m.