R/339-extractDrugPetitjeanShapeIndex.R

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

#' Descriptor that Calculates the Petitjean Shape Indices
#'
#' Descriptor that Calculates the Petitjean Shape Indices
#'
#' The topological and geometric shape indices described Petitjean
#' and Bath et al. respectively. Both measure the anisotropy in a molecule.
#'
#' @param molecules Parsed molucule object.
#' @param silent Logical. Whether the calculating process
#' should be shown or not, default is \code{TRUE}.
#'
#' @return A data frame, each row represents one of the molecules,
#' each column represents one feature.
#' This function returns two columns named
#' \code{topoShape} (Topological Shape Index) and
#' \code{geomShape} (Geometric Shape Index).
#'
#' @export extractDrugPetitjeanShapeIndex
#'
#' @references
#' Petitjean, M.,
#' Applications of the radius-diameter diagram to the classification of
#' topological and geometrical shapes of chemical compounds,
#' Journal of Chemical Information and Computer Science,
#' 1992, 32:331-337
#'
#' Bath, P.A. and Poirette, A.R. and Willet, P. and Allen, F.H. ,
#' The Extent of the Relationship between the Graph-Theoretical
#' and the Geometrical Shape Coefficients of Chemical Compounds,
#' Journal of Chemical Information and Computer Science, 1995, 35:714-716.
#'
#' @examples
#' sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
#' \donttest{
#' mol = readMolFromSDF(sdf)
#' dat = extractDrugPetitjeanShapeIndex(mol)
#' head(dat)}

extractDrugPetitjeanShapeIndex = function (molecules, silent = TRUE) {
    evaluateDescriptor(molecules, type = 'PetitjeanShapeIndexDescriptor', silent = silent)
}