Figure 2.

(a) Illustration of exemplary structures added at each step of the algorithm in Figure 1. After step 1, the set consists of acyclic saturated molecules. In step 2, intramolecular bonds are added to form cyclic saturated structures. In step 3, bond orders are incremented to form unsaturated molecules. In step 4, hydrogen atoms are removed to form open-shell systems. (b) Examples of redundant structures filtered by the algorithm in step 5.