Module enumerate

Enumerate connected, non-induced subgraphs of a molecular graph.

Specifically, for a molecule with |E| edges, enumerate all connected, non-induced subgraphs with at most |E|/2 edges. Any larger subgraphs cannot be “duplicatable” (i.e., in a pair of non-overlapping, isomorphic subgraphs), so we don’t need them.

Enums

EnumerateMode

Strategy for enumerating connected, non-induced subgraphs.

Functions

enumerate_subgraphs

Return an interator over all connected, non-induced subgraphs of the molecular graph mol using the algorithm specified by mode.