extractDrugLengthOverBreadth: Calculate the Ratio of Length to Breadth Descriptor

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Calculate the Ratio of Length to Breadth Descriptor

Description

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.

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).

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).

Note

The descriptor assumes that the atoms have been configured.

Examples

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

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

nanxstats/Rcpi documentation built on July 6, 2023, 9:57 a.m.