radius

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

Radius.

Calculates the radius [1], defined as the minimal length of the longest path between atoms.

Parameters:

• mol (RDKit Mol object) – The molecule for which the radius 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 radius
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> radius(mol)
3