smartsexplore.smarts.commands module

Flask management commands for this modular app. Try flask smarts.

Exposes commands for:

• inserting SMARTS into the database (add_library_command(), add_libraries_command()),

• calculating SMARTS-SMARTS relationships (calculate_edges()),

• drawing SMARTS and SMARTS-SMARTS in the SMARTSViewer visual language (draw_all_smarts_command(), draw_all_subsets_command())

smartsexplore.smarts.commands.add_libraries_command(file_names)

Add multiple SMARTS libraries at once, taking the library names from the filenames

smartsexplore.smarts.commands.add_library_command(name, filename)

Add a SMARTS library (name & .smarts file) to the db.

smartsexplore.smarts.commands.attach_to_blueprint(blueprint: flask.blueprints.Blueprint)

Attaches all available commands to the given flask.Blueprint object.

Parameters

blueprint – The blueprint object to attach the commands to.

smartsexplore.smarts.commands.calculate_edges_command(mode)

Calculates edges between all SMARTS in the database, and stores those in the database. Available modes are (SubsetOfFirst, Similarity). SubsetOfFirst will construct directed edges describing a subset relation, Similarity will construct undirected edges describing only a similarity relation.

smartsexplore.smarts.commands.draw_all_smarts_command()

Draws all SMARTS in the db to the serving directory.

This is a required action before serving the application in production, for the frontend to work correctly.

smartsexplore.smarts.commands.draw_all_subsets_command()

Draws all DirectedEdges in the db to the serving directory.

This is a required action before serving the application in production, for the frontend to work correctly.