The RF models were built using a combination of two different fingerprint series as inputs, which included the AtomPairs2DFingerprintCount (2DAPC) and PubChem fingerprints, calculated from canonical SMILES with PaDEL. The 2DAPC fingerprints counted the number of times two atoms were present with a certain distance between themselves. For example, the molecule with the SMILES 'NC(CC)CN' contains two times a distance of 3 between a C and N atom (i.e., C-x-x-N in the 2D molecular structure). The distances included ranges from 1 to 10 and the elements considered were C, N, O, Cl, I, Br, F, P, S, Si, B, and X, where X represents all halogens, yielding a total of 780 2DAPC fingerprints. As for the PubChem fingerprints, only the portion of fingerprints containing ring information was used (i.e., PubChem fingerprint 115 -262). These fingerprints were converted and reduced to a total of 10 additional variables, which were the number of rings with a size of 3, 4, 5, 6, 7, 8, 9, 10, the number of aromatic rings, and the number of hetero-aromatic rings.