The canonicalization of the SMILES is performed using RDKit, assuring that the labeling is unambiguous. The comparison of the SMILES strings reveals if each mon-HTA entry has the same canonical SMILES in the ground-truth and the predicted data set. Since the number of entries in the validation data set is small, we have visually compared each individual molecular structure. The results are compiled as a Boolean series in the HTA output file, while the ground-truth and predicted structures are visualized as a png image file.