For the sake of simplicity, we consider only the connectivity between the functional groups of the molecules, represented as the nodes in an undirected graph. In the case of phenol, we focus on the hydroxyl group (OH) and the phenyl group (π) of the monomer. Aggregate configurations, up to tetramers, are classified according to their interaction patterns, i.e., the topology according to the functional groups. Although interactions are determined based on the position (or center of mass) of atoms (or groups of atoms), we employ a simplified representation based on functional groups to classify the conformations explored during the simulation according to their interaction patterns in topologically distinct isomers. While using this simplified graphical representation does not retain information about the specific hydrogen donor and acceptor molecules forming a hydrogen bond, it offers a streamlined approach for evaluating the effectiveness and limitations of this clustering-like method in analyzing molecular configurations.