Features generated in these models are result of various mathematical operations of mostly eigenvalues HOM O , LU M O , polarizability, α, dipole moment, µ, zero point vibrational energy, zpve and electronic spatial extent, R 2 . They were developed in the beginning of the research, before applying molecular descriptors and fingerprints. The equations allowing to calculate the values are gathered in the supplemental online material (please refer to avability of data and materials section).