openfe.setup.ligand_network_planning.generate_network_from_names(ligands: list[gufe.components.smallmoleculecomponent.SmallMoleculeComponent], mapper: AtomMapper, names: list[tuple[str, str]]) LigandNetwork#

Generate a LigandNetwork by specifying edges as tuples of names.

  • ligands (list of SmallMoleculeComponent) – the small molecules to place into the network

  • mapper (AtomMapper) – the atom mapper to use to construct edges

  • names (list of tuples of names) – the edges to form where the values refer to names of the small molecules, eg [(‘benzene’, ‘toluene’), …] will create an edge between the molecule with names ‘benzene’ and ‘toluene’

Return type:


  • KeyError – if an invalid name is requested

  • ValueError – if multiple molecules have the same name (this would otherwise be problematic)