bond_count

skfp.descriptors.bond_count(mol: Mol, bond_type: str | None = None) → int

Bond count.

Counts the total number of bonds. If a specific bond type is specified, returns count of only that type.

Parameters:

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

• bond_type (str, optional) – If None, returns the total number of bonds. Otherwise, the valid options are RDKit bond types [1], e.g. “SINGLE”, “DOUBLE”, “TRIPLE”, “AROMATIC”.

References

[1]

https://www.rdkit.org/docs/source/rdkit.Chem.rdchem.html#rdkit.Chem.rdchem.BondType

Examples

>>> from rdkit.Chem import MolFromSmiles
>>> from skfp.descriptors import bond_count
>>> mol = MolFromSmiles("C1=CC=CC=C1")  # Benzene
>>> bond_count(mol)
6
>>> bond_count(mol, "AROMATIC")
6
>>> bond_count(mol, "DOUBLE")
0