R/337-extractDrugMomentOfInertia.R
extractDrugMomentOfInertia.Rd
Descriptor that Calculates the Principal Moments of Inertia and Ratios of the Principal Moments
extractDrugMomentOfInertia(molecules, silent = TRUE)
molecules | Parsed molucule object. |
---|---|
silent | Logical. Whether the calculating process
should be shown or not, default is |
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.
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.
# NOT RUN { sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSDF(sdf) dat = extractDrugMomentOfInertia(mol) head(dat) # }