Descriptor that Calculates the Petitjean Shape Indices
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.
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).
Nan Xiao <https://nanx.me>
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.
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