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, ...)	Data structure to hold the result of BE fragmentations.
FragmentMap(AO_per_frag, fs, AO_per_edge, ...)	Dataclass for fragment bookkeeping.
GraphGenArgs(*[, connectivity, cutoff, ...])	Graphgen specific arguments.