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. 2016 Oct 14;2(10):725–732. doi: 10.1021/acscentsci.6b00219

Figure 5.

Figure 5

Product predictions for Wade 8-47 questions, with Tanimoto score. The true product is the product as defined by the answer key. The major predicted product shows the product of the reaction type with the highest probability according to the Morgan fingerprint algorithm’s result. The Morgan weighted score and the neural weighted score are calculated by taking an average of the Tanimoto scores over all the predicted products weighted by the probability of that reaction type which generated that product.