Descriptor that Calculates Kier and Hall Kappa Molecular Shape Indices
Parsed molucule object.
Logical. Whether the calculating process
should be shown or not, default is
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".
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns 3 columns named
Kier1 - First kappa shape index
Kier2 - Second kappa shape index
Kier3 - Third kappa shape index
1 2 3 4
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