We chose 3 major categories of molecular fingerprints, Morgan fingerprints (the term is used interchangeably with ECFP here), MACCS keys, and Avalon fingerprints. All fingerprints mentioned here are binary in nature, and are generated by RDKit. Morgan fingerprints use a hashing function to map substructures of di↵erent radius to an index of a vector, and that vector can be folded to di↵erent sizes. We provided 3 di↵erent radii of 2, 3 and 4, thereby generated 3 di↵erent sets of these fingerprints for our data. MACCS keys encode absence or presence of 166 pre-defined structural features. Avalon fingerprints enumerate certain paths and feature classes of a molecular graph.