schrodinger.application.livedesign.export_tasks module¶

exception schrodinger.application.livedesign.export_tasks.LDError¶: Bases: Exception

class schrodinger.application.livedesign.export_tasks.TaskType¶

Bases: enum.Enum

two_d = '2D'¶

three_d = '3D'¶

class schrodinger.application.livedesign.export_tasks.ExportType¶

Bases: enum.Enum

sdf = 'SDF'¶

maestro = 'MAESTRO'¶

maestro_sdf = 'MAESTRO_SDF'¶

class schrodinger.application.livedesign.export_tasks.FileFormat¶

Bases: enum.Enum

MAE = '.mae'¶

CMS = '.cms'¶

CIF = '.cif'¶

class schrodinger.application.livedesign.export_tasks.LDExportTaskMixin(*args, **kwargs)¶

Bases: object

__init__(*args, **kwargs)¶

handleLDExceptions()¶

A context manager for handling that occur when interacting with LD.

Catches various exceptions and re-raises them as LDError with additional explanatory text.

Raises: LDError – if any exceptions occur in the context

class schrodinger.application.livedesign.export_tasks.GenericEntityExportTask(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.LDExportTaskMixin, schrodinger.tasks.tasks.ThreadFunctionTask

Task for exporting generic entities and their properties to LiveDesign.

input: schrodinger.application.livedesign.export_models.GETaskInput¶: A parameter of the class.

output: schrodinger.application.livedesign.export_models.GETaskOutput¶: A parameter of the class.

__init__(*args, **kwargs)¶

invalid_ids¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

setCorpIds()¶: Get corporate ids value for all structures based on selected structure property, validate all the ids. If there are no selected property, corps_ids value will be empty string.

filterEntities()¶: Filter the generic entities to be exported based on selected registration status method. After filtering, if some corporate ids are invalid, then update them based on the selected option and filter the generic entities again.

mainFunction()¶

Export generic entities if entity registration status is new, and export: properties if any.

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.export_tasks.MasterExportTask(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.LDExportTaskMixin, schrodinger.tasks.tasks.BlockingFunctionTask

Primary LD export task. Responsible for

Preparing data for export
Launching subtasks that perform export processes
Communicating with the LD Export panel

Variables: exportFailed (QtCore.pyqtSignal) – a signal containing an error message describing export failures

input: schrodinger.application.livedesign.export_models.TaskInput¶: A parameter of the class.

exportFailed¶: A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.models.parameters.CompoundParam

lr_url: str¶: A parameter of the class.

result_urls: Set[str]¶: A parameter of the class.

num_success: int¶: A parameter of the class.

num_failure: int¶: A parameter of the class.

unexported_items: List[schrodinger.application.livedesign.export_models.ThreeDExportItem]¶: A parameter of the class.

corp_ids: List[str]¶: A parameter of the class.

corp_idsChanged¶: A pyqtSignal emitted by instances of the class.

corp_idsReplaced¶: A pyqtSignal emitted by instances of the class.

lr_urlChanged¶: A pyqtSignal emitted by instances of the class.

lr_urlReplaced¶: A pyqtSignal emitted by instances of the class.

num_failureChanged¶: A pyqtSignal emitted by instances of the class.

num_failureReplaced¶: A pyqtSignal emitted by instances of the class.

num_successChanged¶: A pyqtSignal emitted by instances of the class.

num_successReplaced¶: A pyqtSignal emitted by instances of the class.

result_urlsChanged¶: A pyqtSignal emitted by instances of the class.

result_urlsReplaced¶: A pyqtSignal emitted by instances of the class.

unexported_itemsChanged¶: A pyqtSignal emitted by instances of the class.

unexported_itemsReplaced¶: A pyqtSignal emitted by instances of the class.

__init__(*args, **kwargs)¶

num_subtasks¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

ge_task¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

mainFunction()¶: Create and launch export subtasks.

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam¶: A parameter of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.export_tasks.BaseStructureExportTask(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.LDExportTaskMixin, schrodinger.tasks.tasks.ThreadFunctionTask

Abstract task for exporting structure data to LiveDesign.

file_batches: List[schrodinger.application.livedesign.export_models.FileBatch]¶: A parameter of the class.

input: schrodinger.application.livedesign.export_models.TaskInput¶: A parameter of the class.

class Output(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.models.parameters.CompoundParam

lr_url: str¶: A parameter of the class.

result_urls: Set[str]¶: A parameter of the class.

num_success: int¶: A parameter of the class.

num_failure: int¶: A parameter of the class.

error_msg: str¶: A parameter of the class.

three_d_export_items: List[schrodinger.application.livedesign.export_models.ThreeDExportItem]¶: A parameter of the class.

unexported_items: List[schrodinger.application.livedesign.export_models.ThreeDExportItem]¶: A parameter of the class.

corp_ids: List[str]¶: A parameter of the class.

corp_idsChanged¶: A pyqtSignal emitted by instances of the class.

corp_idsReplaced¶: A pyqtSignal emitted by instances of the class.

error_msgChanged¶: A pyqtSignal emitted by instances of the class.

error_msgReplaced¶: A pyqtSignal emitted by instances of the class.

lr_urlChanged¶: A pyqtSignal emitted by instances of the class.

lr_urlReplaced¶: A pyqtSignal emitted by instances of the class.

num_failureChanged¶: A pyqtSignal emitted by instances of the class.

num_failureReplaced¶: A pyqtSignal emitted by instances of the class.

num_successChanged¶: A pyqtSignal emitted by instances of the class.

num_successReplaced¶: A pyqtSignal emitted by instances of the class.

result_urlsChanged¶: A pyqtSignal emitted by instances of the class.

result_urlsReplaced¶: A pyqtSignal emitted by instances of the class.

three_d_export_itemsChanged¶: A pyqtSignal emitted by instances of the class.

three_d_export_itemsReplaced¶: A pyqtSignal emitted by instances of the class.

unexported_itemsChanged¶: A pyqtSignal emitted by instances of the class.

unexported_itemsReplaced¶: A pyqtSignal emitted by instances of the class.

__init__(*args, **kwargs)¶

prop_dicts¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

mainFunction()¶: Perform the LiveDesign export operation for each batch of structures.

get3DExportItems()¶

Returns: a list of 3D export items associated with this task
Return type: list[export_models.ThreeDExportItem]

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

file_batchesChanged¶: A pyqtSignal emitted by instances of the class.

file_batchesReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam¶: A parameter of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.export_tasks.BaseStructureExportTask86(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.BaseStructureExportTask

Abstract structure export task for older (v8.6-) versions of LiveDesign.

__init__(*args, **kwargs)¶

structure_index_map¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

compound_batches¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

file_batchesChanged¶: A pyqtSignal emitted by instances of the class.

file_batchesReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam¶: A parameter of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.export_tasks.Export2DTask(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.BaseStructureExportTask86

Structure export task for 2D data for older (v8.6-) versions of LiveDesign.

__init__(*args, **kwargs)¶

generateExportFiles()¶: Create files necessary for the LiveDesign export and add them to the file_batches parameter. This includes a 2D structure (.sdf) file and an empty (but necessary) map file.

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

file_batchesChanged¶: A pyqtSignal emitted by instances of the class.

file_batchesReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam¶: A parameter of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.export_tasks.Export3DTask(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.BaseStructureExportTask86

Structure export task for 3D data for older (v8.6-) versions of LiveDesign.

__init__(*args, **kwargs)¶

generateExportFiles()¶: Create files necessary for the LiveDesign export and add them to the file_batches parameter. This includes a 3D structure file and a corresponding map file.

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

file_batchesChanged¶: A pyqtSignal emitted by instances of the class.

file_batchesReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam¶: A parameter of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.export_tasks.ExportTask87(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.BaseStructureExportTask

Export structure task for newer (v8.7+) versions of LiveDesign.

Variables

EMPTY_PATH_TUPLE (tuple[NoneType, NoneType]) – a tuple of None to use as a default return value st_path_map if a key is not defined
st_path_map (dict[structure.Structure, tuple[str, str] or tuple[None, None]]) – a dictionary mapping structures to a tuple of (absolute path, relative path) where they have been stored as .mae files

EMPTY_PATH_TUPLE = (None, None)¶

__init__(*args, **kwargs)¶

st_path_map¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

generateExportFiles()¶: Create files necessary for the LiveDesign export and add them to the file_batches parameter. This includes a SDF file (2D), a zipped directory of MAE files (3D), and a TSV file (mapping) that describes the relationship between the two.

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

file_batchesChanged¶: A pyqtSignal emitted by instances of the class.

file_batchesReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam¶: A parameter of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.export_tasks.AttachmentExportTask(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.application.livedesign.export_tasks.LDExportTaskMixin, schrodinger.tasks.tasks.ThreadFunctionTask

Export task for FFC attachment data.

Variables: attachment_data_map (dict[str, export_models.AttachmentData]) – a dictionary mapping the column name for an attachment to a data class storing other information about that attachment

input: schrodinger.application.livedesign.export_models.AttachmentTaskInput¶: A parameter of the class.

output: schrodinger.application.livedesign.export_models.AttachmentTaskOutput¶: A parameter of the class.

__init__(*args, **kwargs)¶

attachment_data_map¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

mainFunction()¶: Upload the attachment files and associate them with the appropriate LiveReport cells.

calling_contextChanged¶: A pyqtSignal emitted by instances of the class.

calling_contextReplaced¶: A pyqtSignal emitted by instances of the class.

failure_infoChanged¶: A pyqtSignal emitted by instances of the class.

failure_infoReplaced¶: A pyqtSignal emitted by instances of the class.

inputChanged¶: A pyqtSignal emitted by instances of the class.

inputReplaced¶: A pyqtSignal emitted by instances of the class.

max_progressChanged¶: A pyqtSignal emitted by instances of the class.

max_progressReplaced¶: A pyqtSignal emitted by instances of the class.

nameChanged¶: A pyqtSignal emitted by instances of the class.

nameReplaced¶: A pyqtSignal emitted by instances of the class.

outputChanged¶: A pyqtSignal emitted by instances of the class.

outputReplaced¶: A pyqtSignal emitted by instances of the class.

progressChanged¶: A pyqtSignal emitted by instances of the class.

progressReplaced¶: A pyqtSignal emitted by instances of the class.

progress_stringChanged¶: A pyqtSignal emitted by instances of the class.

progress_stringReplaced¶: A pyqtSignal emitted by instances of the class.

statusChanged¶: A pyqtSignal emitted by instances of the class.

statusReplaced¶: A pyqtSignal emitted by instances of the class.

schrodinger.application.livedesign.export_tasks.export_to_ld(ld_client, project_name, lr_name, lr_id, prop_dicts, publish_data, compound_source, export_type, map_file_path, sdf_file_path=None, three_d_file_path=None)¶

Export the supplied data to LiveDesign.

Parameters

ld_client (ldclient.LDClient) – LD client session
project_name (str) – the name of the LiveDesign project
lr_name (str) – the name of the LiveReport
lr_id (int) – the ID of the LiveReport
prop_dicts (dict(str, str)) – property arguments that specify which structure properties should be converted into LiveDesign columns
publish_data (bool) – whether the exported data should be published globally for all LiveDesign users
compound_source (str or None) – the compound source argument required for certain LD versions
export_type (ExportType) – the type of export to perform.
map_file_path (str) – the path of the mapping file
sdf_file_path (str or NoneType) – optionally, the path of an SDF file
three_d_file_path (str or NoneType) – optionally, the path of an 3D file

Returns

task id

Return type

int

schrodinger.application.livedesign.export_tasks.create_live_report(ld_client, ld_models, proj_name, title)¶

Create a new LiveReport.

Parameters

ld_client (client.LDClient) – the LiveDesign client instance
ld_models (module) – the livedesign models module
proj_name (str) – the name of the project to which the LiveReport should be added
title (str) – the desired LiveReport title

Returns

the new LiveReport

Return type

models.LiveReport