Rcpi (version 1.8.0)

extractDrugPetitjeanShapeIndex: 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.

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).

Details

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

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)