schrodinger.application.desmond.physical_leg_infra module

class schrodinger.application.desmond.physical_leg_infra.LegProcess(initial_leg_type: str, final_leg_type: Optional[str])

Bases: object

Store the initial and final legs associated with a physical leg process

Variables

• initial_leg_type – the initial leg type of the process

• final_leg_type – the final leg type of the process

__init__(initial_leg_type: str, final_leg_type: Optional[str])

property associated_legs: Tuple[str]

Return all of the leg types associated with this process

Returns

a tuple of the initial and final leg

schrodinger.application.desmond.physical_leg_infra.get_fep_leg_types(fep_type: str) → Set[str]

Returns a set of all the FEP legs associated with the given fep_type.

Parameters

fep_type – the fep_type to find FEP legs for, must be from the FEP_TYPES class

schrodinger.application.desmond.physical_leg_infra.get_default_physical_leg_type(ggraph: Graph) → schrodinger.application.desmond.constants.PhysicalLegTypes

Return the “default” physical leg associated with the given Graph.

For most graphs, this will be determined by the FEP type. For Solubility graphs, the encompassed legs are examined to determine the exact type of solubility calculation. :param ggraph: the graph to determine a default physical leg type for