Notebook 3: Classification-Mordred. This notebook uses Mordred descriptors, which offer a set of features encompassing topological, geometric, and electronic properties to represent chemical structures. Mordred descriptors are easily calculated and highly interpretable, making them widely used in the field of cheminformatics. Notebook 4: Classification-DFT. This notebook uses physical-chemical descriptors provided by the user, which can be computed using electronic structure, for example, Hartree-Fock and Density Functional Theory(DFT) or semi-empirical methods (e.g., AM1 and PM3).