TABLE 1.

Molecular features calculated with OpenBabel and PaDEL. Physicochemical properties include classical descriptors such as molecular weight, rotatable bonds, number of Hydrogen bond donors and acceptors, etc.

Source	Name	Descriptors	Number
OpenBabel	1D and 2D descriptors	Physicochemical properties	13
PaDEL	EState fingerprints	Electrotopological state indices	79
PaDEL	KlekotahRoth fingerprints	Presence of SMARTS patterns	307
PaDEL	Substructure fingerprints	Presence of chemical substructures	4,860