Using SMILES strings as the input to ChemLG, we create a library of 3066 candidate molecules for catalysing the dehydrogenation reaction of H12-NEC. We run ChemLG in a constrained combinatorial mode to achieve sequential linking of molecular fragments (or FIG. (a) shows the four sites on the reference pincer catalyst that are considered for substitution in the library generation process. (b) shows the 18 building blocks that are provided as initial fragments to our library generator code, ChemLG, along with the sites on the reference catalyst where each building block can be added.