schrodinger.application.livedesign.import_controller module

class schrodinger.application.livedesign.import_controller.ImportController(ld_client)

Bases: object

__init__(ld_client)

importTabularData(lr_id, lr_col_ids)

Import the tabular data from a Live Report given the live report id. This data will include identifiers for data in attachment columns, which can be imported with further calls to ImportController.

Parameters

• lr_id (str) – the live report id

• lr_col_ids (None, or list of int) – ids of the desired columns from the live report. If None, all column data will be downloaded.

Returns

structures containing all the tabular data

import3DColumns(lr_id, lr_columns, tabular_data_sts, lr_rows, callback=<function ImportController.<lambda>>)

Downloads 3D data for any columns in lr_columns with a 3D value type, and creates new structures from the 3D data if there is any, copying properties corresponding to columns in lr_columns from tabular_data_sts. Combines the 2D tabular data, which is always included as the first member of the resulting ordered dictionary. Then any 3D data columns are appended in order. The output is structured as an ordered dictionary with fields representing columns, including the 2D data. Each column consists of an ordered dictionary of {pose_id: ligand} mappings and an ordered dictionary of {protein: pose_id} mappings.

Parameters

• lr_id (str) – The live report id

• lr_columns ([ld_models.Column]) – the desired columns from the live report

• tabular_data_sts ([structure.Structure]) – The tabular data imported from LiveDesign

• lr_rows (dict) – a dictionary containing row information downloaded from the LiveDesign server

• callback (callable) – a callback function that takes the name of the current column as its only argument, ie callback(str)

Returns

An ordered dictionary by column name of pairs or ordered dictionaries containing the pose_id: ligand and protein: pose_id mappings.

Return type

{str: ({int: structure.Structure}, {structure.Structure: int})}

schrodinger.application.livedesign.import_controller.cache_entity_IDs(sts, ld_id_dict)

Store the corporate ID (AKA the entity ID) as a structure property for each imported structure

Parameters

• sts (list(structure.Structure)) – List of structures to set properties for

• ld_id_dict (Dict[Structure, str]) – Live Design structure to entity ID dictionary

schrodinger.application.livedesign.import_controller.get_st_entity_id_map(ld_client, sts, lr_id)

Generate a dictionary mapping each compound’s structure to its entity id for easier access.

For LD versions < 8.1: the primary LD ID is used as an entity ID

For LD versions >= 8.1: Every structure holds multiple LD IDs, out of which, one is the entity ID. We use the live report metadata to obtain the correct ID.

Parameters

• ld_client (LDClient) – LiveReport client

• sts (structure.Structure) – structures to get map for

• lr_id (str) – the live report id

Returns

dictionary mapping structure to entitiy id

Return type

dict(structure.Structure, str)