`AtomicElement`

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

One-hot encodings for specified elements

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

>>> atom_features = (
...     AtomicElement(["C", "H", "O", "N", "P", "S"]),
...     ...
... )

Fields

categories (List[str])
name (Literal['atomic_element'])

field categories: List[str] = ['H', 'C', 'N', 'O', 'F', 'Cl', 'Br', 'S', 'P', 'I']: Elements to provide one-hot encodings for.

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