Ligand Network Tools#

Ligand Network#

A network of mutations between ligands.

A directed graph connecting ligands according to their atom mapping.

Functions that build a LigandNetwork from a collection of SmallMoleculeComponents by optimizing over a scoring function.

`generate_radial_network`	Plan a radial network with all ligands connected to a central node.
`generate_maximal_network`	Plan a network with all possible proposed mappings.
`generate_minimal_spanning_network`	Plan a network with as few edges as possible with maximum total score
`generate_minimal_redundant_network`	Plan a network with a specified amount of redundancy for each node
`generate_lomap_network`	Generate a LigandNetwork according to Lomap's network creation rules

Functions to load a LigandNetwork from equivalent classes in other packages, or to specify one by hand.

`generate_network_from_names`	Generate a `LigandNetwork` by specifying edges as tuples of names.
`generate_network_from_indices`	Generate a `LigandNetwork` by specifying edges as tuples of indices.
`load_orion_network`	Load a `LigandNetwork` from an Orion NES network file.
`load_fepplus_network`	Load a `LigandNetwork` from an FEP+ edges network file.