xnn.ffnn.common.typing.perceive_bond_orders

xnn.ffnn.common.typing.perceive_bond_orders(mol)

Bond orders of an RDKit molecule, aligned with perceive_bonds().

Aromatic bonds come back as 1.5 (RDKit’s GetBondTypeAsDouble), the resonance bond order of rule-generated force fields such as DREIDING.

Parameters:

mol (rdkit.Chem.Mol) – The molecule.

Returns:

One order per bond, in the sorted (i, j) order of perceive_bonds().

Return type:

list of float