Since the PubChem fingerprints are binary, there were multiple columns describing the same information but only differing in the number of a ring of a certain size. For example, for a ring size of 3, there were 2 fingerprints, namely PubChem fingerprint 115 and 122, which were described as more than 1 ring with a size of 3 or more than 2 rings with a size of 3, respectively. In case a molecule contained 2 rings with a size of 3, the PubChem fingerprints 115 would be 0 and 122 would be 1, which was converted to a single variable for our model containing the number of rings with a size of 3, meaning that this variable would be equal to 2 for this example case. An overview of which PubChem fingerprints were used for each of the 10 reduced PubChem variables can be found in table . Finally, it should be noted that the use of canonical SMILES for these type of fingerprints would yield no different result compared to stereoisomeric SMILES, as atom distances and number of rings will remain consistent.