Table 3. Comparison of the Performance between NPClassifier and ClassyFire on the External Test Set from the Dictionary of Natural Products (n = 6000)^a.

		NPClassifier			ClassyFire
classification levels	name	PRE	REC	F1 score	PRE	REC	F1 score
Pathway	amino acids and peptides	0.925	0.879	0.902	0.949	0.860	0.902
	polyketides	0.781	0.893	0.834	0.927	0.331	0.488
	terpenoids	0.969	0.974	0.972	0.902	0.751	0.819
Superclass	flavonoids	0.967	0.919	0.943	0.879	0.908	0.893
	steroids	0.998	0.980	0.989	0.998	0.892	0.942
	lignans	0.992	0.654	0.788	0.997	0.353	0.521

^aEach class had 1000 chemical entities.