TABLE 2.

Details of the molecular descriptor and fingerprint sets.

Type	Descriptor/Fingerprint Set	Bits
Molecular descriptors	MOE	209
	DS	440
	RDKit	208
Molecular fingerprints	CDK fingerprint (FP)	1,024
	CDK extended fingerprint (ExtFP)	1,024
	CDK graph only fingerprint (GraphFP)	1,024
	Estate fingerprint (EstateFP)	79
	MACCS fingerprint (MACCSFP)	166
	Pubchem fingerprint (PubchemFP)	881
	Substructure fingerprint (SubFP)	307
	Substructure fingerprint count (SubFPC)	307
	Klekota-Roth fingerprint (KRFP)	4,860
	Klekota-Roth fingerprint count (KRFPC)	4,860
	Atom Pairs 2D fingerprint (AP2DFP)	780
	Atom Pairs 2D fingerprint count (AP2DFPC)	780