aizynthfinder.interfaces package

Subpackages

• aizynthfinder.interfaces.gui package
  • Submodules
  • aizynthfinder.interfaces.gui.clustering module
    • ClusteringGui
      • ClusteringGui.from_app()
  • aizynthfinder.interfaces.gui.pareto_fronts module
    • ParetoFrontsGUI
      • ParetoFrontsGUI.from_app()
  • aizynthfinder.interfaces.gui.utils module
    • pareto_fronts_plot()
    • route_display()
  • Module contents

Submodules

aizynthfinder.interfaces.aizynthapp module

Module containing classes and routines for the GUI interface

class aizynthfinder.interfaces.aizynthapp.AiZynthApp(configfile, setup=True)

Bases: object

Interface class to be used in a Jupyter Notebook. Provides a basic GUI to setup and analyze the tree search.

Should be instantiated with the path of a yaml file with configuration:

from aizynthfinder.interfaces import AiZynthApp
configfile = "/path/to/configfile.yaml"
app = AiZynthApp(configfile)

Variables:

finder – the finder instance

Parameters:

• configfile (str) – the path to yaml file with configuration

• setup (bool) – if True will create and display the GUI on instantiation, defaults to True

setup()

Create the widgets and display the GUI. This is typically done on instantiation, but this method is for more advanced uses.

Return type:

None

aizynthfinder.interfaces.aizynthapp.main()

Entry point for the aizynthapp command

Return type:

None

aizynthfinder.interfaces.aizynthcli module

Module containing classes and routines for the CLI

aizynthfinder.interfaces.aizynthcli.main()

Entry point for the aizynthcli command

Return type:

None

Module contents

Module for interfaces to the AiZynthFinder application