schrodinger.application.livedesign.export_controller module¶
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schrodinger.application.livedesign.export_controller.
ignore_cleanup_window
(funct)¶ Decorator to temporarily disable the “Project cleanup in progress” window. This can decorate a class method or function.
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class
schrodinger.application.livedesign.export_controller.
DataMapWriter
(output_file_path)¶ Bases:
object
Custom TSV mapping file writer.
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append
(corporate_id, model_name, target_entry_id, ligand_entry_id)¶ Append a row to the TSV file.
Parameters: - corporate_id (str) – Compound corporate id, needed by LD
- model_name (str) – the model name for 3D data
- target_entry_id (str) – Entry id associated with the target structure. Required even for Ligands data type.
- ligand_entry_id (str) – Entry id associated with the ligand structures.
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close
()¶ Close the file handle associated with the TSV writer.
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class
schrodinger.application.livedesign.export_controller.
ExportController
(maestro_data, export_data_list)¶ Bases:
object
A class to prepare data for export to LD.
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exportBatched
(batch_size=50)¶ Export data to LD in batches.
Parameters: batch_size (int) – Number of structures to export per batch
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exportData
(rl_map)¶ Export data to LD.
Returns: A tuple of pose file, mapping file and export type. Pose file will be either in prjzip (if doing 3d export) or sdf format. Return type: tuple
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titleCopiesAdded
()¶ Context manager for temporarily adding a copy of the title to the structures in the project table, so that they will be present in the created prjzip file (used for 3D exports).
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createDataMapFile
(rl_map)¶ Generate the data mapping file for the provided receptor-ligand map TSV format. When exporting 3D Data, the mapping file will include entry IDs for the receptors. Otherwise, the receptor entry IDs are set to
None
, as they are not included in 2D exports.Parameters: rl_map (data_classes.ReceptorLigandMap) – a receptor-ligand map Returns: name of the data mapping file Return type: str
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appendAdditionalViewInformation
()¶ Adding view info. of the structures to a file, will be used in LD for displaying the structures.
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createAdditionalViewInformation
()¶ Creates additional view information for LD. The info. needs to be in the right order.
Returns: View info. Return type: str
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createPrjzip
(**kwargs)¶ This is the actual functionality encapsulating the decorated method.
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ensurePrjzipCreationComplete
(proj_file_name)¶ Since the maestro command to create a project returns before the prjzip has been built, we need to wait for the file to be successfully finished.
Parameters: proj_file_name (str) – The project file to wait on.
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schrodinger.application.livedesign.export_controller.
zip_dir
(zipdir, output_file, split_path=True)¶ Recursively zips a directory, including the empty directories.
Parameters: - zipdir (str) – The path to the directory to zip
- output_file (str) – Output file to write zip to
- split_path (bool) – Whether to write archive as abspath or relative to
the
zipdir
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schrodinger.application.livedesign.export_controller.
extract_prjzip
(prjzip)¶ Extracts a .prjzip or .prz.zip file to a temp dir. The project’s directory name is not altered.
Parameters: prjzip (str) – The path to the project to unzip Returns: Path to the unzipped project
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schrodinger.application.livedesign.export_controller.
convert_prj
(input_prj, decrement=False)¶ Runs $SCHRODINGER/utilities/project_convert on a project. This can be used to convert a project to the current format, or if
decrement
isTrue
the project will be converted to the immediate previous version.Parameters: - input_prj (str) – The path to the project to convert
- decrement (bool) – Whether to decrement the project’s version
Returns: Path to the converted project
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schrodinger.application.livedesign.export_controller.
convert_prjzip
(prjzip, decrement=False)¶ Runs $SCHRODINGER/utilities/project_convert on a zipped project. The project is then re-zipped with the same filename.
Parameters: - prjzip (str) – The path to the zipped project to be converted
- decrement (bool) – Whether to decrement the project’s version
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schrodinger.application.livedesign.export_controller.
get_new_file_name
(prefix, extension)¶ Returns a unique filename with the given prefix and extension.
Parameters: - prefix (str) – the prefix for the desired file name
- extension (str) – the extension for the desired file name
Returns: a file name that begins with
prefix
, ends withextension
, and does not correspond to an existing fileReturn type: str