quemb.molbe.autofrag

Functions

autogen(mol[, frozen_core, n_BE, ...])	Automatic molecular partitioning
euclidean_distance(i_coord, j_coord)
graphgen(mol[, n_BE, frozen_core, ...])	Generate fragments via adjacency graph.

Classes

AutogenArgs([iao_valence_only])	Additional arguments for autogen
FragPart(mol, frag_type, n_BE, fsites, ...)	Data structure to hold the result of BE fragmentations.
FragmentMap(fsites, fs, edge_sites, center, ...)	Dataclass for fragment bookkeeping.
GraphGenArgs(*[, connectivity, cutoff, ...])	Graphgen specific arguments.