R/300-extractDrugAIO.R

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

#' Calculate All Molecular Descriptors in Rcpi at Once
#'
#' Calculate All Molecular Descriptors in Rcpi at Once
#'
#' This function calculates all the molecular descriptors
#' in the Rcpi package at once.
#'
#' @param molecules Parsed molucule object.
#' @param silent Logical. Whether the calculating process should be
#' shown or not, default is \code{TRUE}.
#' @param warn Logical. Whether the warning about some descriptors
#' need the 3D coordinates should be shown or not after the calculation,
#' default is \code{TRUE}.
#'
#' @return A data frame, each row represents one of the molecules,
#' each column represents one descriptor.
#' Currently, this function returns total 293 descriptors
#' composed of 48 descriptor types.
#'
#' @keywords extractDrugAIO
#'
#' @aliases extractDrugAIO
#'
#' @author Nan Xiao <\url{https://nanx.me}>
#'
#' @export extractDrugAIO
#'
#' @importFrom rcdk eval.desc
#'
#' @note
#' Note that we need 3-D coordinates of the molecules to calculate
#' some of the descriptors, if not provided, these descriptors
#' values will be \code{NA}.
#'
#' @examples
#' # Load 20 small molecules that have 3D coordinates
#' sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
#' \donttest{
#' mol = readMolFromSDF(sdf)
#' dat = extractDrugAIO(mol, warn = FALSE)}

extractDrugAIO = function (molecules, silent = TRUE, warn = TRUE) {

    if (warn == TRUE)
        warning('Note that we need 3-D coordinates of the molecules to calculate some of the descriptors, if not provided, these descriptors will be NA')

    descNames = c(
        'org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.APolDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.AminoAcidCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.AromaticAtomsCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.AromaticBondsCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.AtomCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge',
        'org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass',
        'org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability',
        'org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.BPolDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.BondCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.EccentricConnectivityIndexDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.FMFDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.FragmentComplexityDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.HBondAcceptorCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.HBondDonorCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.HybridizationRatioDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.IPMolecularLearningDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.KappaShapeIndicesDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.LargestChainDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.LargestPiSystemDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.LengthOverBreadthDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.LongestAliphaticChainDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.MannholdLogPDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.PetitjeanNumberDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.PetitjeanShapeIndexDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.RotatableBondsCountDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.RuleOfFiveDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.TPSADescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.VABCDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.VAdjMaDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.WeightDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.WeightedPathDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.XLogPDescriptor',
        'org.openscience.cdk.qsar.descriptors.molecular.ZagrebIndexDescriptor')

    x = eval.desc(molecules, descNames, verbose = !silent)

    return(x)

}