novelty rate (N R%) and coverage (C%). We observed distinct inverse relationship between the radius of templates and these two metrics. This relationship is demonstrated in Figure (validation set) and Figure (test set). An increase in the radius leads to the expansion of template rules, significantly reducing the likelihood of subgraph morphisms with input molecules, as reported in Table . Consequently, this results in a lower number of generated solutions, illustrating a practical trade-off between C% and N R%. While a decrease in N R% can simplify the search for optimal solutions, it may concurrently diminish C% and thereby restrict potential exploratory pathways within chemical reaction networks. As shown in Figure , the performance of Q raw is notably inferior, evidenced by the high N R% and a C% below 10% across all tested radii. This is a consequence of ignoring bond changes that involve hydrogens. Since Q raw does not capture them, the corresponding rewriting rule is not sufficient to describe the transformation completely, i.e., the application of the rule to the educts does not lead to product molecule(s) but to graphs that leave hydrogens attached to their original neighbors in the reactants and thus may result in an abnormal increase in valence bonds for certain atoms. We conclude, therefore, that most reactions involve hydrogens, and thus Q raw rules, in general, are not applicable to complete representations of the molecules. In contrast, other template types significantly improve effectiveness, with C% ranging from 78% to 94.5%.