Fig. 7

Reaction center diversity analysis: The UPSTO contains 9532 different reaction centers (by extension 9532 reaction types). The graph illustrates the diversity of the reaction types of UPSTO dataset. The x-axis corresponds to the reaction types, where 1 indicates the reaction center, which is the most frequent in the dataset and 9432 the one, which is the less frequent. For instance, the reaction center is common to 45,534 reactions. The blue line shows the number of reaction center types in the logarithmic scale (the reaction center 1 is present in 45,534 reactions, and the reaction center 2 in 29,834 reactions). The orange line depicts the cumulative sum of reactions. For example, the cumulative sum for the reaction center 2 is 75,368 as the reactions center 1 is identified in 45,534 reactions, and the reaction center 2 in 29,834 (45,534 + 29,834 = 75,368). The table details the 10 most frequent reaction centers