ligand_network_planning

Functions for planning a LigandNetwork from small molecules.

Functions

generate_maximal_network	Plan a network with all possible proposed mappings.
generate_minimal_redundant_network	Plan a network with a specified amount of redundancy for each node
generate_minimal_spanning_network	Plan a network with as few edges as possible with maximum total score
generate_network_from_indices	Generate a LigandNetwork by specifying edges as tuples of indices.
generate_network_from_names	Generate a LigandNetwork by specifying edges as tuples of names.
generate_radial_network	Plan a radial network with all ligands connected to a central node.
load_fepplus_network	Load a LigandNetwork from an FEP+ edges network file.
load_orion_network	Load a LigandNetwork from an Orion NES network file.