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Table 1 Experimental result of chemical reaction network construction and synthetic route enumeration for Heifets’ benchmark molecules

From: CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration

Target molecule The number of OR nodes The number of AND nodes The number of edges The number of synthetic routes Memory size of the network Memory size of total routes Construction time (sec) Enumeration time (sec)
29 61 149 70 10.9 KB 58.6 KB 2.68 \(2.91\times 10^{(-2)}\)
66 153 405 781 27.5 KB 1.15 MB 6.02 0.185
8 11 25 8 2.11 KB 7.33 KB 2.96 \(9.26\times 10^{(-4)}\)
22 29 58 32 5.38 KB 22.9 KB 2.57 \({9.01}\times {10^{(-3)}}\)
92 376 1040 127707 62.6 KB 311 MB 11.7 63.5
34 78 175 108385 13.1 KB 416 MB 6.33 97.6
17 19 42 12 4.00 KB 6.77 KB 4.30 \({6.20\times 10^{(-4)}}\)
38 58 143 67 11.0 KB 64.5 KB 3.84 0.146
74 213 567 5213 36.4 KB 9.19 MB 6.35 0.645
45 93 208 1042 16.3 KB 178 MB 27.5 0.393
65 139 359 2520 25.9 KB 5.10 MB 9.85 0.346
  1. The numbers of OR and AND nodes indicate the corresponding number of nodes contained in the constructed chemical reaction network. The number of synthetic routes represents the number of enumerated possible routes in the network. The memory sizes of the network and total routes are calculated by converting objects into DOT files. The construction time indicates the computation time required for the construction of the network. The enumeration time indicates the computation time required to enumerate all possible synthetic routes from the network