pyemap.shortest_paths.dijkstras_shortest_paths

pyemap.shortest_paths.dijkstras_shortest_paths(G, start, targets)[source]

Returns shortest path from source to each surface exposed residue.

Performs Dijkstra’s algorithm from the source to each surface exposed residue, finding the shortest path. The ShortestPath objects are organized into branches based on the first surface exposed residue reached during the course of the pathway.

Parameters:

  • G (networkx.Graph) – Undirected, weighted residue graph

  • start (str) – Source node

  • targets (list of str) – List of surface exposed residues

Returns:

branches – A list of Branch objects representing the groups of pathways found

Return type:

list of Branch

Raises:

RuntimeError: – No shortest paths to surface found