def _construct_bond_feature(bond: RDKitBond) -> np.ndarray:
"""Construct a bond feature from a RDKit bond object.
Parameters
---------
bond: rdkit.Chem.rdchem.Bond
RDKit bond object
Returns
-------
np.ndarray
A one-hot vector of the bond feature.
"""
bond_type = get_bond_type_one_hot(bond)
same_ring = get_bond_is_in_same_ring_one_hot(bond)
conjugated = get_bond_is_conjugated_one_hot(bond)
stereo = get_bond_stereo_one_hot(bond)
return np.concatenate([bond_type, same_ring, conjugated, stereo])
def _construct_bond_feature(bond: RDKitBond) -> List[float]:
"""Construct a bond feature from a RDKit bond object.
Parameters
---------
bond: rdkit.Chem.rdchem.Bond
RDKit bond object
Returns
-------
List[float]
A one-hot vector of the bond feature.
"""
bond_type = get_bond_type_one_hot(bond)
same_ring = get_bond_is_in_same_ring_one_hot(bond)
conjugated = get_bond_is_conjugated_one_hot(bond)
stereo = get_bond_stereo_one_hot(bond)
return bond_type + same_ring + conjugated + stereo
def test_get_bond_stereo_one_hot(self):
bonds = self.mol.GetBonds()
one_hot = get_bond_stereo_one_hot(bonds[0])
assert one_hot == [1.0, 0.0, 0.0, 0.0, 0.0]
