number_of_rotatable_bonds

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

Number of rotatable bonds.

Calculates the total number of rotatable bonds in the molecule.

Parameters:

mol (RDKit Mol object) – The molecule for which the number of rotatable bonds is to be calculated.

Examples

>>> from rdkit.Chem import MolFromSmiles
>>> from skfp.descriptors import number_of_rotatable_bonds
>>> mol = MolFromSmiles("C=CC=C")  # Butadiene
>>> number_of_rotatable_bonds(mol)
1