extractDrugPetitjeanShapeIndex {Rcpi} | R Documentation

## Descriptor that Calculates the Petitjean Shape Indices

### Description

Descriptor that Calculates the Petitjean Shape Indices

### Usage

    extractDrugPetitjeanShapeIndex(molecules, silent = TRUE)

### Arguments

`molecules` | Parsed molucule object.
`silent` | Logical. Whether the calculating process should be shown or not, default is `TRUE`.

### Details

The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.

### Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns two columns named `topoShape` (Topological Shape Index) and `geomShape` (Geometric Shape Index).

### Author(s)

Nan Xiao <https://nanx.me>

### References

Petitjean, M., Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds, Journal of Chemical Information and Computer Science, 1992, 32:331-337

Bath, P.A. and Poirette, A.R. and Willet, P. and Allen, F.H. , The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds, Journal of Chemical Information and Computer Science, 1995, 35:714-716.

### Examples

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

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

[Package Rcpi version 1.24.0 Index]