R/333-extractDrugLengthOverBreadth.R
extractDrugLengthOverBreadth.Rd
Calculate the Ratio of Length to Breadth Descriptor
extractDrugLengthOverBreadth(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 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).
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).
The descriptor assumes that the atoms have been configured.
# NOT RUN { sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi') # }# NOT RUN { mol = readMolFromSDF(sdf) dat = extractDrugLengthOverBreadth(mol) head(dat) # }