Outline
DOI: 10.1039/d6dd00325g ISSN: 2635-098X
RxnMol: synthesis-aware molecular generation via reaction-driven global chemical space search
Islambek Ashyrmamatov, Umit V. Ucak, Juyong LeeRxnMol couples global chemical space search with sequential forward-reaction prediction to optimize molecular properties while constructing proposed synthetic routes from purchasable building blocks.
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