`AtomConnectivity`

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

One-hot encodings for the number of other atoms this atom is connected to.

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

>>> atom_features = (
...     AtomConnectivity([1, 2, 3, 4, 5, 6]),
...     ...
... )

Fields

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

field categories: List[int] = [1, 2, 3, 4]: Connectivities to provide one-hot encodings for.

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