Performance of the best RP classification models for the training set and test set using different combinational of molecular properties and fingerprints.

aMP represents thirteen molecular properties. The best tree depth is 8 for RP models (MP, MP+EPFP_4 and MP+LPFP_6), 10 for RP models (MP+ECFP_6 and MP+LPFP_4), 11 for RP models (MP+FCFP_4, MP+FCFP_6, MP+LCFP_4, MP+LCFP_6 and MP+FPFP_6) and 12 for RP model (MP+FPFP_4). The detailed results can be found in Table S1 and Table S2 in Supporting Information.