To confirm the proper working of the reimplementation of FAME 3 with CDPKit descriptors and to establish a baseline for the evaluation of the active learning approach, we run tests with training and test data that is as closely as possible related to the training and test sets used in the FAME 3 validation study. More specifically, we preserved the data set split but, because of a refined data processing procedure (which corrects minor insufficiencies of the previously employed approach for the detection of identical molecules and topologically symmetric atoms), the subsets are similar but not identical (see Methods for details). The model generated is equivalent to the FAME 3 model covering phase 1 and phase 2 metabolism (referred to in the original publication as "FAME 3 P1+P2 model").