Rcpi (version 1.8.0)

extractDrugKappaShapeIndices: Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices

Description

Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices

Usage

extractDrugKappaShapeIndices(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 3 columns named Kier1, Kier2 and Kier3:

• Kier1 - First kappa shape index
• Kier2 - Second kappa shape index
• Kier3 - Third kappa shape index

Details

Kier and Hall Kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs; see http://www.chemcomp.com/Journal_of_CCG/Features/descr.htm#KH for details: "they are intended to capture different aspects of molecular shape. Note that hydrogens are ignored. In the following description, n denotes the number of atoms in the hydrogen suppressed graph, m is the number of bonds in the hydrogen suppressed graph. Also, let p2 denote the number of paths of length 2 and let p3 denote the number of paths of length 3".

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugKappaShapeIndices(mol)
head(dat)