R/337-extractDrugMomentOfInertia.R

#' Descriptor that Calculates the Principal Moments of
#' Inertia and Ratios of the Principal Moments
#'
#' Descriptor that Calculates the Principal Moments of
#' Inertia and Ratios of the Principal Moments
#'
#' A descriptor that calculates the moment of inertia and radius of gyration.
#' Moment of inertia (MI) values characterize the mass distribution of a molecule.
#' Related to the MI values, ratios of the MI values along the three principal
#' axes are also well know modeling variables.
#' This descriptor calculates the MI values along the
#' X, Y and Z axes as well as the ratio's X/Y, X/Z and Y/Z.
#' Finally it also calculates the radius of
#' gyration of the 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 7 columns named
#' \code{MOMI.X}, \code{MOMI.Y}, \code{MOMI.Z},
#' \code{MOMI.XY}, \code{MOMI.XZ}, \code{MOMI.YZ}, \code{MOMI.R}:
#' \itemize{
#' \item \code{MOMI.X} - MI along X axis
#' \item \code{MOMI.Y} - MI along Y axis
#' \item \code{MOMI.Z} - MI along Z axis
#' \item \code{MOMI.XY} - X/Y
#' \item \code{MOMI.XZ} - X/Z
#' \item \code{MOMI.YZ} - Y/Z
#' \item \code{MOMI.R} - Radius of gyration
#' }
#' One important aspect of the algorithm is that if the eigenvalues
#' of the MI tensor are below \code{1e-3},
#' then the ratio's are set to a default of 1000.
#'
#' @export extractDrugMomentOfInertia
#'
#' @examples
#' sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
#' \donttest{
#' mol = readMolFromSDF(sdf)
#' dat = extractDrugMomentOfInertia(mol)
#' head(dat)}

extractDrugMomentOfInertia = function (molecules, silent = TRUE) {
    evaluateDescriptor(molecules, type = 'MomentOfInertiaDescriptor', silent = silent)
}
nanxstats/Rcpi documentation built on July 6, 2023, 9:57 a.m.