wiener_index#

skfp.descriptors.wiener_index(mol: Mol, distance_matrix: ndarray | None = None) → int#

Wiener Index (W).

Calculates the Wiener Index [1] [2], defined as the sum of all pairwise distances in the molecular graph distance matrix.

Parameters:

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

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

References

Examples

>>> from rdkit.Chem import MolFromSmiles
>>> from skfp.descriptors import wiener_index
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> wiener_index(mol)
27
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