Calculate the Ratio of Length to Breadth Descriptor

Usage

extractDrugLengthOverBreadth(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 two columns named LOBMAX and LOBMIN:

LOBMAX - The maximum L/B ratio;
LOBMIN - The L/B ratio for the rotation that results in the minimum area (defined by the product of the X & Y extents for that orientation).

Details

Calculates the Ratio of Length to Breadth, as a result ti does not perform any orientation and only considers the X & Y extents for a series of rotations about the Z axis (in 10 degree increments).

Note

The descriptor assumes that the atoms have been configured.

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 = extractDrugLengthOverBreadth(mol)
#> Error in evaluateDescriptor(molecules, type = "LengthOverBreadthDescriptor",     silent = silent): The package "rcdk" is required to compute molecular descriptors
head(dat)# }
#> Error in eval(expr, envir, enclos): object 'dat' not found