segmented_complex_backbone_zmatrix

segmented_complex_backbone_zmatrix(bond_graph: McUtils.Graphs.EdgeGraph.EdgeGraph, fragments=None, segments=None, root=None, attachment_points=None, check_attachment_points=True, validate=True, for_fragment=None, fragment_ordering=None, distance_matrix=None): 

LLM Docstring

Construct a complex Z-matrix by building graph-based backbones for each disconnected fragment.

Disconnected graph fragments are identified first. A single fragment is delegated to graph_backbone_zmatrix; multiple fragments are processed recursively to obtain local backbones, then joined with complex_zmatrix using graph connectivity, optional distances, and attachment specifications. Optional metadata is propagated with the final ordering.

• bond_graph: EdgeGraph

  Connectivity graph, possibly containing multiple fragments.

• root: int | None

  Preferred root atom or fragment root.

• distance_matrix: np.ndarray | None

  Pairwise distances used to connect disconnected fragments.

• attachment_points: dict | Sequence | None

  Explicit links between fragments.

• validate: bool

  Validate each local and combined ordering.

• return_segments: bool

  Include segment information in the result.

• return_graph: bool

  Include graph metadata in the result.

• :returns: tuple | list[list[int]]

  Combined Z-matrix, optionally with segment and graph metadata.