schrodinger.application.livedesign.io_utils module

LiveDesign protocol io utils

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.livedesign.io_utils.get_structure_ids(infile)

Create a set of titles for all structures found in the input file

Parameters

infile (str) – Input SD file

Returns

Set containing all structure titles

Return type

set

schrodinger.application.livedesign.io_utils.apply_random_color(st)

Apply a random color scheme to the structure

Parameters

st (schrodinger.structure.Structure) – Structure to be colored

schrodinger.application.livedesign.io_utils.record_failures(results_list, failed_ids, prop_keys, task)

Create a dictionary with empty values for the corporate ID that failed a stage in a LiveDesign protocol and updated the list that is passed in.

Parameters

• results_list (list) – List of dictionaries where each dictionary contains the required data to write to the CSV file

• failed_ids (set) – Set of corporate IDs that failed a given task

• prop_keys (list) – List of properties that will be written out to the output CSV file

• task (str) – Name of the task/stage where the failed IDs come from

Returns

Update list of dictionaries where each dictionary contains the required data to write to the output CSV file

Return type

list

schrodinger.application.livedesign.io_utils.create_csv(results_list, csv_file)

Write a CSV file from a list of dictionaries. The output file name ‘results.csv’, is required by LiveDesign so the module-level constant will always be used

Parameters

• results_list (list) – List of dictionaries where each dictionary contains the required data to write to the CSV file. Column headers will be take from the keys of the first dict

• csv_file (str) – CSV filename