Fig. 1

Fragmentation example of two molecules. The input molecules (A) are assigned MMFF94 atom types (B). Ring systems and all possible subgraphs from the remaining linkers and side chains of a given size (in this example s ϵ [0 .. 1]) are extracted as fragments (C). The bonds that were cut to extract fragments become connectors, and are represented as three-membered tuples in parenthesis. The number in bold below each fragment is its ID