def get_atom_partial_charge(atom: RDKitAtom) -> List[float]:
"""Get a partial charge of an atom.
Parameters
---------
atom: rdkit.Chem.rdchem.Atom
RDKit atom object
Returns
-------
List[float]
A vector of the parital charge.
Notes
-----
Before using this function, you must calculate `GasteigerCharge`
like `AllChem.ComputeGasteigerCharges(mol)`.
"""
gasteiger_charge = atom.GetProp('_GasteigerCharge')
if gasteiger_charge in ['-nan', 'nan', '-inf', 'inf']:
gasteiger_charge = 0.0
return [float(gasteiger_charge)]
def get_atom_chirality_one_hot(atom: RDKitAtom) -> List[float]:
"""Get an one-hot feature about an atom chirality type.
Parameters
---------
atom: rdkit.Chem.rdchem.Atom
RDKit atom object
Returns
-------
List[float]
A one-hot vector of the chirality type. The first element
indicates "R", and the second element indicates "S".
"""
one_hot = [0.0, 0.0]
try:
chiral_type = atom.GetProp('_CIPCode')
if chiral_type == "R":
one_hot[0] = 1.0
elif chiral_type == "S":
one_hot[1] = 1.0
except:
pass
return one_hot