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

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Description

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

Usage

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extractDrugMomentOfInertia(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

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.

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.

Author(s)

Nan Xiao <http://nanx.me>

Examples

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sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')

mol = readMolFromSDF(sdf)
dat = extractDrugMomentOfInertia(mol)
head(dat)

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