diameter

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

Diameter.

Calculates the diameter [1], defined as the maximum length of the shortest path.

Parameters:

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

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

References

[1]

Petitjean, Michel “Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds.” Journal of Chemical Information and Computer Sciences 32.4 (1992): 331-337.

Examples

>>> from rdkit.Chem import MolFromSmiles
>>> from skfp.descriptors import diameter
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> diameter(mol)
3