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]), ... ... ... )