cifkit.coordination.geometry module

cifkit.coordination.geometry.compute_center_of_mass_and_distance(polyhedron_points, hull, central_atom_coord)

Calculate the center of mass of a polyhedron and the distance from the center of mass to a given point.

cifkit.coordination.geometry.compute_polyhedron_metrics(polyhedron_points, hull)

Compute various metrics related to a given polyhedron.

cifkit.coordination.geometry.get_polyhedron_coordinates_labels(connections: dict, label: str) → tuple[list[list[float]], list[str]]

Return a list of Cartesian coordinates and labels.

The central atom is the last index.