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Fig. 6 | Journal of Cheminformatics

Fig. 6

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

Fig. 6

Sampled route distribution by t-SNE embedding. The blue, orange, and green points denote sampled routes from the network constructed with the top 50, 100, and 500 reaction templates, respectively. md is fixed to 6. For each setting, 1,000 routes are sampled out of millions of candidates. The black rhombus indicates a chemically unreasonable reaction. Such a reaction may sometimes occur because CompRet algorithmically enumerates synthetic routes

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