smartsexplore.molecules.routes module

Routes for uploading and retrieving molecules and SMARTS-molecule match data stored in the database, plus structure diagram images of these molecules.

smartsexplore.molecules.routes.attach_to_blueprint(blueprint: flask.blueprints.Blueprint)

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

Parameters

blueprint – The blueprint object to attach the commands to.

smartsexplore.molecules.routes.deliver_molecule_image(id)

A route that delivers the image for a molecule, given the molecule’s ID. Responds with 404 if the molecule or its image could not be found.

Parameters

id – The ID of the molecule.

Returns

A file response on success, a 404 response on error.

smartsexplore.molecules.routes.matches_for_molecule_set(id: int)

A route that retrieves all matches associated with a MoleculeSet instance. Responds with a JSON object containing the molecule_set_id, as well as an array of matches. Each match in matches will have a molecule_id, a molecule_name and a smarts_id.

Parameters

id – The ID of the MoleculeSet instance.

Returns

JSON as described above.

smartsexplore.molecules.routes.upload_molecule_set()

A route for uploading a set of molecules, given as a single SMILES file in the ‘file’ parameter.

On success, redirects to the route matches_for_molecule_set() for the newly created MoleculeSet. Therefore, on success this returns the matches associated with the uploaded molecule set.

On failure, responds with a 400 error and JSON containing a descriptive error string (key ‘error’). This string can be displayed directly in the frontend.