schrodinger.application.glide_ws.props module¶

Set of WScore-related properties used for reporting

class schrodinger.application.glide_ws.props.TermFamily¶

Bases: StrEnum

Classification of WScore terms by scoring category.

REWARD = 'reward'¶

PENALTY = 'penalty'¶

WATER_DISPLACEMENT = 'water_displacement'¶

LIGAND_STRAIN = 'ligand_strain'¶

HBOND = 'hbond'¶

class schrodinger.application.glide_ws.props.TermInfo(display_name: Optional[str], family: Optional[TermFamily])¶

Bases: NamedTuple

Metadata for a WScore term.

display_name: Optional[str]¶: Alias for field number 0

family: Optional[TermFamily]¶: Alias for field number 1

class schrodinger.application.glide_ws.props.LegacyDict(data, mapping={'r_ws_mmgbsa_corrected_score': 'r_ws_wscore', 'r_ws_raw_score': 'r_ws_wscore_raw'})¶

Bases: dict

__init__(data, mapping={'r_ws_mmgbsa_corrected_score': 'r_ws_wscore', 'r_ws_raw_score': 'r_ws_wscore_raw'})¶

get(key, default=None)¶: Return the value for key if key is in the dictionary, else default.