R/507-segProt.R

In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

#' Protein Sequence Segmentation
#'
#' Protein Sequence Segmentation
#'
#' This function extracts the segmentations from the protein sequence.
#'
#' @param x A character vector, as the input protein sequence.
#'
#' @param aa A character, the amino acid type. one of
#'           \code{'A'}, \code{'R'}, \code{'N'}, \code{'D'}, \code{'C'},
#'           \code{'E'}, \code{'Q'}, \code{'G'}, \code{'H'},
#'           \code{'I'}, \code{'L'}, \code{'K'}, \code{'M'},
#'           \code{'F'}, \code{'P'}, \code{'S'}, \code{'T'},
#'           \code{'W'}, \code{'Y'}, \code{'V'}.
#'
#' @param k A positive integer, specifys the window size (half of the window),
#'          default is 7.
#'
#' @return A named list, each component contains one of the
#'         segmentations (a character string), names of the list components
#'         are the positions of the specified amino acid in the sequence.
#'
#' @export segProt
#'
#' @examples
#' x = readFASTA(system.file('protseq/P00750.fasta', package = 'Rcpi'))[[1]]
#' segProt(x, aa = 'R', k = 5)
#'

segProt = function (x, aa = c('A', 'R', 'N', 'D', 'C',
                              'E', 'Q', 'G', 'H', 'I',
                              'L', 'K', 'M', 'F', 'P',
                              'S', 'T', 'W', 'Y', 'V'), k = 7) {

    aa = match.arg(aa)

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

    CenterIdx = which(xSplitted == aa)

    if (length(CenterIdx) < 0.5)
        stop(paste('Did not find AA', aa, 'in the sequence'))

    CenterIdx = CenterIdx[(CenterIdx - k) > 0.5 & (CenterIdx + k) < (n + 0.5)]

    if (length(CenterIdx) < 0.5)
        stop(paste('Segmentation does not exist for AA', aa, 'and step', k))

    Segments = vector('list', length(CenterIdx))

    for (i in 1:length(CenterIdx)) {
        Segments[[i]] = paste(xSplitted[(CenterIdx[i] - k):(CenterIdx[i] + k)],
                              collapse = '')
    }

    names(Segments) = as.character(CenterIdx)

    return(Segments)

}