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Fig. 3 | Journal of Cheminformatics

Fig. 3

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

Fig. 3

Example of the local structure of a chemical reaction network to illustrate the method used to calculate the number of synthetic routes. a Ideal structure of a network for which the naive method can count the exact number of synthetic routes for a target molecule. b The naive method cannot count synthetic routes precisely in this case. The number of synthetic routes for the target molecule, mol(1).count, is calculated as \(mol(5).count=1, mol(6).count=1, rxn(D).count=mol(5).count=1, rxn(E).count=mol(6).count=1, mol(4).count=rxn(D).count+rxn(E).count=2\), and finally \(mol(a).count=4\), while the true number of synthetic routes is 2

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