heavy_atom_count

skfp.descriptors.heavy_atom_count(mol: Mol) → int

Heavy atom count.

Calculates the number of heavy atoms (non-hydrogens) in the molecule.

Parameters:

mol (RDKit Mol object) – The molecule for which the total atom count is to be calculated.

Examples

>>> from rdkit.Chem import MolFromSmiles
>>> from skfp.descriptors import heavy_atom_count
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> heavy_atom_count(mol)
6