R/350-extractDrugZagrebIndex.R

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

#' Descriptor that Calculates the Sum of the Squared Atom Degrees
#' of All Heavy Atoms
#'
#' Descriptor that Calculates the Sum of the Squared Atom Degrees
#' of All Heavy Atoms
#'
#' Zagreb index: the sum of the squares of atom degree over
#' all heavy atoms \code{i}.
#'
#' @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 one column named \code{Zagreb}.
#'
#' @export extractDrugZagrebIndex
#'
#' @examples
#' smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
#' \donttest{
#' mol = readMolFromSmi(smi, type = 'mol')
#' dat = extractDrugZagrebIndex(mol)
#' head(dat)}

extractDrugZagrebIndex = function (molecules, silent = TRUE) {
    evaluateDescriptor(molecules, type = 'ZagrebIndexDescriptor', silent = silent)
}