schrodinger.application.livedesign.ld_export module¶
Classes used for LiveDesign export GUIs.
Copyright Schrödinger, LLC. All rights reserved.
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class
schrodinger.application.livedesign.ld_export.
CompoundSource
¶ Bases:
str
,enum.Enum
Enumerate the different compound source options.
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PRI
= 'pri'¶
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NON_PRI
= 'non_pri'¶
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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
andENTRY_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
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TITLE_BASE
= ''¶
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ENTRY_TYPES
= []¶
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initSetOptions
()¶ Suggested subclass use: set instance variables, excluding layouts and subwidgets.
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initSetUp
()¶ Creates widget from
ui
and stores itui_widget
.Suggested subclass use: create and initialize subwidgets, and connect signals.
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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.
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initLayOut
()¶ Create a vertical layout for the widget (
widget_layout
) and populate it with two vertical sub-layouts:main_layout
andbottom_layout
.If the user has specified the
ui
data member, insert the resultantui_widget
intomain_layout
.If the widget already has a layout defined, this method will produce a warning (but not a traceback).
main_layout
andbottom_layout
will be inserted into the existing widget layout, which will not be the same aswidget_layout
. It is therefore recommended that this mixin is used only with widgets that do not already have a layout.Suggested subclass use: create, initialize, and populate layouts.
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definePanelSettings
()¶ See parent class for method documentation.
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populateEntryTypes
()¶ Populates entry types for the “Entry type” combobox.
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onEntryTypeChanged
()¶ Function called when entry type is changed.
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currentDataType
()¶ Returns the current entry data type.
Returns: Entry data type. Return type: maestro_data_types.BaseMaestroData
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getReceptorLigandMap
()¶ Returns: a receptor-ligand map containing all structures specified for export to LiveDesign Return type: data_classes.ReceptorLigandMap
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onDataChanged
()¶ Called when input data source is changed.
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processNext
()¶ Called when “Next” is pressed.
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loadLDClient
()¶ Loads the LDClient and models from the separate login panel.
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run
(prev_panel_state=None)¶ See parent class BaseWizardPanel for method documentation.
Resets the panel to default state before running.
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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.
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process_type
= 'export'¶
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missingFieldsDetected
¶
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checkFields
(**kwargs)¶
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preStart
(**kwargs)¶
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runMain
(task)¶ See tasks.BaseFunctionRunner for documentation.
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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
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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.
Variables: EXPORT_ROW_CLASS (panel_components.ExportRow) – class to use for the export table row objects -
EXPORT_ROW_CLASS
¶ alias of
schrodinger.application.livedesign.panel_components.ExportRow
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writeMapToFile
()¶ Write the mapping as json to file with name ‘self.map_name’.
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readMapFile
()¶ Read mappings file and set up
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class
schrodinger.application.livedesign.ld_export.
ExportMapManager
(host, proj_id)¶ Bases:
object
Interface to manage Export Map files.
Variables: EXPORT_MAP_CLASS (ExportMap) – the class to use for mapping export rows -
MAESTRO_EXPORT_MAP_DIR_PATH
= '/home/buildbot/.schrodinger/maestro_export_mappings'¶
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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
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openMapping
(map_file)¶ Open and read the mapping from the map_file
Parameters: map_file (str) – Path to a map file Returns: mapping of rows of the export table Return type: [panel_components.ExportRow]
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deleteMapping
(map_name)¶ Delete the mapping under giving map_name from disk.
Parameters: map_name (str) – name of map to delete
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getAvailableMappings
()¶ Return a list of mappings available for use.
Returns: list of available mappings Return type: list of str
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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
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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 LD data 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
- EXPORT_MAP_MANAGER_CLASS (ExportMapManager) – the class used for managing export row mapping
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HELP_TOPIC
= ''¶
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TITLE_BASE
= ''¶
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SELECT_TEXT
= ''¶
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EXPORT_TEXT
= ''¶
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THREAD_RUNNER_CLASS
¶ alias of
ExportThreadRunner
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MAP_SELECT_TEXT
= 'Select Map...'¶
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MAP_ERROR_MSG
= 'Error: The selected mapping could not be successfully applied. One or more data rows in the export table may be incorrect.'¶
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MAP_EXISTS_MSG
= 'The following map name already exists: {0}\nPlease enter a new name.'¶
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INVALID_MAP_NAME_MSG
= 'Please enter a valid name for saving a new map.'¶
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TABLE_VIEW_CLASS
¶ alias of
schrodinger.application.livedesign.panel_components.ExportTableView
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TABLE_MODEL_CLASS
= None¶
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EXPORT_MAP_MANAGER_CLASS
¶ alias of
ExportMapManager
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initSetOptions
()¶ Suggested subclass use: set instance variables, excluding layouts and subwidgets.
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initSetUp
()¶ Creates widget from
ui
and stores itui_widget
.Suggested subclass use: create and initialize subwidgets, and connect signals.
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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.
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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.
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setLiveReportDefaults
()¶ See superclass for docs
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initLayOut
()¶ See parent class for method documentation.
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definePanelSettings
()¶ See parent class for method documentation.
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processSettings
(settings=None, runner=None)¶ See parent class for method documentation.
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onLDDataSelectChanged
()¶ Called when LD data selection is changed.
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addNewLiveReport
(name)¶ Add a new Live Report to the current project.
Parameters: name (str) – the new generated live report name.
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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.
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onShowColumns
()¶ Slot invoked when ‘Show More’ or ‘Show Less’ button is clicked.
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getExportGlobal
()¶ Returns whether to export globally.
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setExportGlobal
(exp_global)¶ Sets whether to export globally
Parameters: exp_global (bool) – Export globally
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getLRName
()¶ Returns the name of a new live report.
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setLRName
(lr_name)¶ Sets the name of the new live report.
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updateExportableData
()¶ Update the selection and state of the items that can be exported from this panel to LiveDesign.
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getExportableData
()¶ Abstract method that should return a set of data that it is possible for the user to export to LiveDesign.
Returns: a list of exportable data Return type: list[data_classes.LDData]
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updateEnabledExportableData
()¶ Enable or disable exportable data items.
The default implementation checks whether Maestro is available and, if not, disables Maestro-dependent items. Subclasses can override this method to add additional functionality.
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getExportData
()¶ Returns: a list of data items scheduled for export Return type: list(data_classes.ExportData)
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setExportData
(export_data)¶
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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.
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enableMappingWidgets
(state=True)¶ Helper function to enable / disable all mapping widgets.
Parameters: state (bool) – whether to enable the widget
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saveExportMap
()¶ Save the current export table’s state as a “map”.
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openSelectedExportMap
()¶ Slot connected to Open map button. 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.
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openExportMap
(map_file)¶ Open the map_file and use the mappings to populate the export table. This method resets the property selection tree along with the export table. This function is used in KNIME to restore the Properties table contents from a map.json file
Parameters: map_file (str) – Path to a json map file
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deleteExportMap
()¶ Delete the currently selected “map”.
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resetMapComboBox
()¶ Reset the mappings combo box to include the placeholder text and the available mappings.
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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.
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schrodinger.application.livedesign.ld_export.
create_live_report
(ld_client, ld_models, title, project_name)¶