average_wiener_index

skfp.descriptors.average_wiener_index(mol: Mol, distance_matrix: ndarray | None = None) → float

Average Wiener Index (AW).

Calculates the Average Wiener Index [1], defined as the Wiener index divided by the total number of atom pairs in the molecule. This makes it independent of the molecule size.

Parameters:

• mol (RDKit Mol object) – The molecule for which the Average Wiener index is to be calculated.

• distance_matrix (np.ndarray, optional) – Precomputed distance matrix. If not provided, it will be calculated using RDKit.

References

[1]

Andrey A. Dobrynin, Ivan Gutman, “The average Wiener index of hexagonal chains”, Computers & Chemistry, Volume 23, Issue 6, 1999, Pages 571-576, ISSN 0097-8485,

Examples

>>> from rdkit.Chem import MolFromSmiles
>>> from skfp.descriptors import average_wiener_index
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> average_wiener_index(mol)
1.8