Descriptor that Calculates the Principal Moments of Inertia and Ratios of the Principal Moments
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
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.
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns 7 columns named
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
then the ratio's are set to a default of 1000.
Nan Xiao <http://nanx.me>
1 2 3 4 5
Want to suggest features or report bugs for rdrr.io? Use the GitHub issue tracker.