extractDrugKappaShapeIndices: Descriptor that Calculates Kier and Hall Kappa Molecular...

Description Usage Arguments Details Value Author(s) Examples

Description

Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices

Usage

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extractDrugKappaShapeIndices(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

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".

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:

Author(s)

Nan Xiao <https://nanx.me>

Examples

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smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugKappaShapeIndices(mol)
head(dat)

Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.