Finally, these extended reaction centers are systematically classified into clusters using a hierarchical clustering approach, as outlined in Sect 2.6. The resulting clusters form a library of template ITS graphs, which is then converted into DPO rules in Graph Modeling Language (GML) format, for graph transformation systems such as MØD. These reaction rules are subsequently applied in a predictive capacity, with a comprehensive evaluation of their efficacy detailed in Section 2.7.