enerzyme.data.transform.AtomicEnergyTransform#

class enerzyme.data.transform.AtomicEnergyTransform(atomic_energy_path: str, simulation_mode=False, *args, **kwargs)[source]#

Bases: BaseTransform

__init__(atomic_energy_path: str, simulation_mode=False, *args, **kwargs) → None[source]#

single_inverse_transform(new_output: Dict[str, Iterable], idx: int) → None[source]#

transform(new_input: Dict[str, Iterable]) → None[source]#