total_atom_count

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

Total atom count.

Calculates the total number of atoms in the molecule. Includes hydrogens, both explicit and implicit.

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 total_atom_count
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> total_atom_count(mol)
12