We first evaluate the computational efficiency of the HTA algorithm. Performing the HTA assessment of the full data set required a compute time of roughly 40 minutes on a personal computer (11th Gen Intel Core I5-1135G7, Intel Iris Xe Graphics, 16Gb memory DDR4). This correspond to about 10 seconds per monomer SMILES, including the quantumchemical simulations, which indicates that the HTA algorithm could be used for processing larger data sets.