`AtomFormalCharge`

model openff.nagl.features.atoms.AtomFormalCharge[source]

One-hot encoding of the formal charge on an atom.

By default, one-hot encodings are provided for all of the formal charges in the categories field. To cover a different list of charges, provide that list as an argument to the feature:

>>> atom_features = (
...     AtomFormalCharge([-4, -3, -2, -1, 0, 1, 2, 3, 4]),
...     ...
... )

Fields:

categories (List[int])
name (Literal['atom_formal_charge'])

field categories: List[int] = [-3, -2, -1, 0, 1, 2, 3]

field name: Literal['atom_formal_charge'] = 'atom_formal_charge': Define a name for the feature