Descriptor that Calculates the Principal Moments of Inertia and Ratios of the Principal Moments

Usage

extractDrugMomentOfInertia(molecules, silent = TRUE)

Arguments

molecules: Parsed molucule object.
silent: Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 7 columns named MOMI.X, MOMI.Y, MOMI.Z, MOMI.XY, MOMI.XZ, MOMI.YZ, MOMI.R:

MOMI.X - MI along X axis
MOMI.Y - MI along Y axis
MOMI.Z - MI along Z axis
MOMI.XY - X/Y
MOMI.XZ - X/Z
MOMI.YZ - Y/Z
MOMI.R - Radius of gyration

One important aspect of the algorithm is that if the eigenvalues of the MI tensor are below 1e-3, then the ratio's are set to a default of 1000.

Details

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.

Examples

sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')
# \donttest{
mol = readMolFromSDF(sdf)
#> Error in loadMolecules(normalizePath(sdffile)): The package "rcdk" is required to load molecular structures
dat = extractDrugMomentOfInertia(mol)
#> Error in evaluateDescriptor(molecules, type = "MomentOfInertiaDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error: object 'dat' not found