We developed and implemented a pipeline script to automate the models' training, save the output, and store the results in a report to achieve this goal. The pipeline developed simplified the process of different parameter settings in combination with a variety of molecular fingerprints of different designs, including extended connectivity radius four and six (ECFP4, ECFP6), Molecular ACCess system (MACCS) keys (166-bits), and AtomPairs. The details of the script are described in the Methods section.