spyrmsd.graphs.gt module
- spyrmsd.graphs.gt.cycle(n)
Build cycle graph
- Parameters:
n (int) – Number of nodes
- Returns:
Cycle graph
- Return type:
Graph
- spyrmsd.graphs.gt.graph_from_adjacency_matrix(adjacency_matrix: ndarray | List[List[int]], aprops: ndarray | List[Any] | None = None)
Graph from adjacency matrix.
- Parameters:
adjacency_matrix (Union[np.ndarray, List[List[int]]]) – Adjacency matrix
aprops (Union[np.ndarray, List[Any]], optional) – Atomic properties
- Returns:
Molecular graph
- Return type:
Graph
Notes
It the atomic numbers are passed, they are used as node attributes.
- spyrmsd.graphs.gt.lattice(n1: int, n2: int)
Build 2D lattice graph
- Parameters:
n1 (int) – Number of nodes in dimension 1
n2 (int) – Number of nodes in dimension 2
- Returns:
Lattice graph
- Return type:
Graph
- spyrmsd.graphs.gt.match_graphs(G1, G2) List[Tuple[ndarray, ndarray]]
Compute graph isomorphisms.
- Parameters:
G1 – Graph 1
G2 – Graph 2
- Returns:
All possible mappings between nodes of graph 1 and graph 2 (isomorphisms)
- Return type:
List[Tuple[List[int],List[int]]]
- Raises:
NonIsomorphicGraphs – If the graphs G1 and G2 are not isomorphic
- spyrmsd.graphs.gt.num_edges(G) int
Number of edges
- Parameters:
G – Graph
- Returns:
Number of edges
- Return type:
int
- spyrmsd.graphs.gt.num_vertices(G) int
Number of vertices
- Parameters:
G – Graph
- Returns:
Number of vertices (nodes)
- Return type:
int
- spyrmsd.graphs.gt.vertex_property(G, vproperty: str, idx: int) Any
Get vertex (node) property from graph
- Parameters:
G – Graph
vproperty (str) – Vertex property name
idx (int) – Vertex index
- Returns:
Vertex property value
- Return type:
Any