extractDrugKappaShapeIndices {Rcpi} | R Documentation

## 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`.

### 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`:

- `Kier1` - First kappa shape index

- `Kier2` - Second kappa shape index

- `Kier3` - Third kappa shape index

### Author(s)

Nan Xiao <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.16.2 Index]