schrodinger.application.models.execution.sinks module

class schrodinger.application.models.execution.sinks.AbstractRowSink

Bases: object

writeRow(input_dict: dict[str, Any], output_dict: dict[str, Any])

Must be implemented in child classes to write a row dict to the sink.

class schrodinger.application.models.execution.sinks.ListRowSink

Bases: AbstractRowSink

A row sink that collects rows into a list. Each row is a dict, and the resulting list can be retrieved using the getRows method.

__init__()

writeRow(output_dict)

Must be implemented in child classes to write a row dict to the sink.

getRows()

class schrodinger.application.models.execution.sinks.StructureFileRowSink(struct_file, property_map)

Bases: AbstractRowSink

A row sink that writes structure data to a structure file. Each item in the row dict corresponds to a structure property, and a special value STRUCTURE can be used to indicate that a particular key will hold the structure itself.

The mapping of model input names to structure properties must be provided at initialization as the property_map argument.

Example mapping:

{‘foo’: ‘s_m_foo’, ‘bar’: ‘i_m_bar’, ‘ligand’: STRUCTURE }

STRUCTURE = <object object>

__init__(struct_file, property_map)

writeRow(output_dict)

Must be implemented in child classes to write a row dict to the sink.

class schrodinger.application.models.execution.sinks.LegacyLDRowSink(col_outputs, filename=None)

Bases: AbstractRowSink

A row sink that writes output data to a CSV file in the format expected by legacy LiveDesign models. Simply pass in the composite model’s col_outputs attribute.

CORP_ID_CSV_FIELDNAME = 'Corporate ID'

__init__(col_outputs, filename=None)

writeRow(output_dict)

Must be implemented in child classes to write a row dict to the sink.