kartograf.utils

kartograf.utils.mapping_visualization_widget

kartograf.utils.mapping_visualization_widget.display_mappings_3d(mappingSet: AtomMapping | List[AtomMapping]) → VBox

Jupyter Visualization Widget This function is visualizing the provided list of mappings. It shows in the middle an overlay of the coordinates of the molecues, and left and right the mapping of the atoms (color of the spheres indicates partners). This function is tested in jupyter notebooks.

Parameters:

mappingSet (Union[AtomMapping, List[AtomMapping]]) – a list of atom mappings (gufe.AtomMapping objects)

Returns:

returns a widget, with the visualization and control elements.

Return type:

widgets.Vbox

kartograf.utils.optional_imports

Tools for integration with miscellaneous non-required packages. shamelessly borrowed from openff.toolkit

kartograf.utils.optional_imports.requires_package(package_name: str) → Callable

Optional package detection function Helper function to denote that a funciton requires some optional dependency. A function decorated with this decorator will raise MissingDependencyError if the package is not found by importlib.import_module(). :param package_name: The directory path to enter within the context :type package_name: str

Raises:

MissingDependencyError –