Table 4.

External test set accuracy

Package	CARET, Train			randomForest
Method	SVM (RBF)	SVM (poly)	kNN	RF
Human Designed	0.744	0.744	0.674	0.837
Overall Bond Change	0.721	0.744	0.581	0.791
Overall Reaction Similarity	0.744	0.721	0.581	0.698
Composite Bond Change	0.698	0.767	0.512	0.791
Mechanistic Similarity	0.581	0.488	0.605	0.581

Prediction accuracy on the 43-entry external test set for four methods and five descriptor sets.