class openfe.protocols.openmm_afe.equil_binding_afe_method.AbsoluteBindingProtocolResult(n_protocol_dag_results: int = 0, **data)

Dict-like container for the output of a AbsoluteBindingProtocol

bound_state = 'complex'

unbound_state = 'solvent'

get_individual_estimates() → dict[str, list[tuple[Quantity, Quantity]]]

Get the individual estimate of the free energies.

Returns:

dGs – A dictionary, keyed solvent, complex, and ‘standard_state’ representing each portion of the thermodynamic cycle, with lists of tuples containing the individual free energy estimates and, for ‘solvent’ and ‘complex’, the associated MBAR uncertainties for each repeat of that simulation type.

Return type:

dict[str, list[tuple[openff.units.Quantity, openff.units.Quantity]]]

Notes

• Standard state correction has no error and so will return a value of 0.

get_estimate() → Quantity

Get the binding free energy estimate for this calculation.

Returns:

dG – The binding free energy. This is a Quantity defined with units.

Return type:

openff.units.Quantity

get_uncertainty() → Quantity

Get the binding free energy error for this calculation.

Returns:

err – The standard deviation between estimates of the binding free energy. This is a Quantity defined with units.

Return type:

openff.units.Quantity

restraint_geometries() → list[BoreschRestraintGeometry]

Get a list of the restraint geometries for the complex simulations. These define the atoms that have been restrained in the system.

Returns:

geometries – A list of dictionaries containing the details of the atoms in the system that are involved in the restraint.

Return type:

list[dict[str, Any]]

property data: dict[str, Any]

Aggregated data contents from multiple ProtocolDAGResult instances.

The structure of this data is specific to the Protocol subclass each ProtocolResult subclass corresponds to.

property n_protocol_dag_results: int