def getBondFeatures(b: Chem.rdchem.Bond):
return [
b.GetBeginAtomIdx(),
b.GetEndAtomIdx(),
b.GetBondTypeAsDouble(),
int(b.GetIsAromatic()),
int(b.GetIsConjugated())
]
def bond_features(bond: Chem.rdchem.Bond) -> List[Union[bool, int, float]]:
"""
Builds a feature vector for a bond.
:param bond: A RDKit bond.
:return: A list containing the bond features.
"""
if bond is None:
fbond = [1] + [0] * (BOND_FDIM - 1)
else:
bt = bond.GetBondType()
fbond = [
0, # bond is not None
# bt == Chem.rdchem.BondType.SINGLE,
# bt == Chem.rdchem.BondType.DOUBLE,
# bt == Chem.rdchem.BondType.TRIPLE,
# bt == Chem.rdchem.BondType.AROMATIC,
(bond.GetIsConjugated() if bt is not None else 0),
(bond.IsInRing() if bt is not None else 0)
]
fbond += [1 if bond.GetIsAromatic() else 0]
fbond += onek_encoding_unk(int(bond.GetStereo()), list(range(6)))
# fbond += bond_in_member_rings(bond)
return fbond
