schrodinger.application.livedesign.ld_export module¶

Classes used for LiveDesign export GUIs.

class schrodinger.application.livedesign.ld_export.AbstractExportSetupPanel(*args, **kwargs)¶

Bases: schrodinger.ui.qt.appframework2.wizards.BaseWizardPanel

A panel to process selected entries from Maestro or from file. Subclasses must define two class variables: TITLE_BASE and ENTRY_TYPES.

Variables:	TITLE_BASE (str) – the primary title for this panel window; the full title will include this string as well as the host URL ENTRY_TYPES (list(maestro_data_types.BaseMaestroData)) – list containing the types of data that this panel can prepare for upload

TITLE_BASE = ''¶

ENTRY_TYPES = []¶

initSetOptions()¶: Suggested subclass use: set instance variables, excluding layouts and subwidgets.

initSetUp()¶

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

initSetDefaults()¶: Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

initLayOut()¶

Create a vertical layout for the widget (widget_layout) and populate it with two vertical sub-layouts: main_layout and bottom_layout.

If the user has specified the ui data member, insert the resultant ui_widget into main_layout.

Suggested subclass use: create, initialize, and populate layouts.

definePanelSettings()¶: See parent class for method documentation.

populateEntryTypes()¶: Populates entry types for the “Entry type” combobox.

onEntryTypeChanged()¶: Function called when entry type is changed.

export_3d¶

currentDataType()¶

Returns the current entry data type.

Returns:	Entry data type.
Return type:	`maestro_data_types.BaseMaestroData`

getReceptorLigandMap()¶

Returns:	a receptor-ligand map containing all structures specified for export to LiveDesign
Return type:	data_classes.ReceptorLigandMap

onDataChanged()¶: Called when input data source is changed.

processNext()¶: Called when “Next” is pressed.

loadLDClient()¶: Loads the LDClient and models from the separate login panel.

run(prev_panel_state=None)¶

See parent class BaseWizardPanel for method documentation.

Resets the panel to default state before running.

class schrodinger.application.livedesign.ld_export.ExportThreadRunner(*args, **kwargs)¶

Bases: schrodinger.application.livedesign.ld_base_classes.ImportExportThreadRunner

Perform the actual export in a thread to not block Maestro.

process_type = 'export'¶

missingFieldsDetected¶

checkFields(**kwargs)¶

preStart(**kwargs)¶

runMain(task)¶: See tasks.BaseFunctionRunner for documentation.

updatePropNames(prop_dicts)¶

Edit the properties to accommodate renaming behavior in SD files; these expect the structure title to have a specific name.

Parameters:	prop_dicts (list(OrderedDict(str, str))) – a list of dictionaries each specifying the mapping between a maestro and LD property.

reportAndReturnStatus(num_success, num_failure, live_report_url, result_urls, curr_name)¶: Pulling out the reporting code :param num_success: number of successfully uploaded compounds :param num_failure: number of unsuccessfully uploaded compounds :param live_report_url: the url of the live report :param result_urls: the urls of each upload task result :param curr_name: name of the task

class schrodinger.application.livedesign.ld_export.AbstractExportPanel(*args, **kwargs)¶

Bases: schrodinger.application.livedesign.ld_base_classes.ImportExportBasePanel

Abstract panel class for specifying how to export the data to LD.

Derived classes should define the following class variables: :cvar HELP_TOPIC: help topic string :vartype HELP_TOPIC: str

Variables:

TITLE_BASE (str) – the primary title for this panel window; the full title will include this string as well as the host URL
SELECT_TEXT (str) – text used to label the property selection widget
EXPORT_TEXT (str) – text used to label the export table
THREAD_RUNNER_CLASS (ExportThreadRunner) – the thread runner class that will be instantiated when this panel is initialized.
TABLE_VIEW_CLASS (panel_components.ExportTableView) – the table view class used for this export table
TABLE_MODEL_CLASS (panel_components.AbstractExportTableModel) – the table model class used for the export table, must be defined in subclasses

HELP_TOPIC = ''¶

TITLE_BASE = ''¶

SELECT_TEXT = ''¶

EXPORT_TEXT = ''¶

THREAD_RUNNER_CLASS¶: alias of ExportThreadRunner

MAP_SELECT_TEXT = 'Select Map...'¶

MAP_ERROR_MSG = 'Error: The selected mapping could not be successfully applied. One or more property rows in the export table may be incorrect.'¶

MAP_EXISTS_MSG = 'The following map name already exists: {0}\nPlease enter a new name.'¶

INVALID_MAP_NAME_MSG = 'Please enter a valid name for saving a new map.'¶

TABLE_VIEW_CLASS¶: alias of schrodinger.application.livedesign.panel_components.ExportTableView

TABLE_MODEL_CLASS = None¶

initSetOptions()¶: Suggested subclass use: set instance variables, excluding layouts and subwidgets.

initSetUp()¶

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

onMissingFields(missing_fields)¶: If any required fields are missing when a user is trying to export sets table model to highlight the missing fields. Emits a signal to trigger an update of the missing fields background color.

initSetDefaults()¶: Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

setLiveReportDefaults()¶: See superclass for docs

initLayOut()¶: See parent class for method documentation.

definePanelSettings()¶: See parent class for method documentation.

processSettings(settings=None, runner=None)¶: See parent class for method documentation.

onPropSelectChanged()¶: Called when Maestro project table properties selection is changed.

addNewLiveReport(name)¶

Add a new Live Report to the current project.

Parameters:	name (str) – the new generated live report name.

onLiveReportSelected(lr_id)¶

Slot invoked when a Live Report is chosen from the combobox.

Parameters:	lr_id (str) – id of current live report chosen in tree view.

onShowColumns()¶: Slot invoked when ‘Show More’ or ‘Show Less’ button is clicked.

getExportGlobal()¶: Returns whether to export globally.

setExportGlobal(exp_global)¶

Sets whether to export globally

Parameters:	exp_global (bool) – Export globally

getLRName()¶: Returns the name of a new live report.

setLRName(lr_name)¶: Sets the name of the new live report.

getExportData()¶

Returns:	a list of data items scheduled for export
Return type:	list(data_classes.ExportData)

setExportData(export_data)¶

setupMappingWidgets()¶: Setup mapping widget connections and state. The widgets are initially hidden and disabled. Once a LD Project and LR are chosen, the widgets are enabled.

enableMappingWidgets(state=True)¶

Helper function to enable / disable all mapping widgets.

Parameters:	state (bool) – whether to enable the widget

saveExportMap()¶: Save the current export table’s state as a “map”. All rows in the export table are saved except for the 3D data property as it is dependent on the setup criteria, and may not be set for all exports.

openExportMap()¶: Open the currently selected “map” and use the mappings to populate the export table. This method resets the property selection tree along with the export table.

deleteExportMap()¶: Delete the currently selected “map”.

resetMapComboBox()¶: Reset the mappings combo box to include the placeholder text and the available mappings.

exception schrodinger.application.livedesign.ld_export.ExportMapTypeError¶

Bases: TypeError

The map’s type (specified by its host and project values) is inconsistent with the currently selected host and project, and therefore is of a different type.

class schrodinger.application.livedesign.ld_export.ExportMapManager(host, proj_id)¶

Bases: object

Interface to manage Export Map files.

MAESTRO_EXPORT_MAP_DIR_PATH = '/home/buildbot/.schrodinger/maestro_export_mappings'¶

saveNewMapping(map_name, export_rows)¶

Save the given mapping to disk under given map_name.

Parameters:	map_name (str) – name to save the new map under export_rows ([panel_components.ExportRow]) – of the export table used to generate the map

openMapping(map_name)¶

Open and read the mapping under given map_name from disk.

Parameters:	map_name (str) – name of map to retrieve
Returns:	mapping of rows of the export table
Return type:	[panel_components.ExportRow]

deleteMapping(map_name)¶

Delete the mapping under giving map_name from disk.

Parameters:	map_name (str) – name of map to delete

getAvailableMappings()¶

Return a list of mappings available for use.

Returns:	list of available mappings
Return type:	list of str

getMapFilePath(map_name)¶

Given the map name, generate the file path.

Parameters:	map_name (str) – name of map to generate file path for
Returns:	file path to map on disk
Return type:	str

class schrodinger.application.livedesign.ld_export.ExportMap(map_name, map_file_path, host=None, project=None, export_rows=None)¶

Bases: object

A wrapper for holding fields required for repopulating the export table.

writeMapToFile()¶: Write the mapping as json to file with name ‘self.map_name’.

readMapFile()¶: Read mappings file and set up

schrodinger.application.livedesign.ld_export.create_live_report(ld_client, ld_models, title, project_name)¶