Root-aligned SMILES: a tight representation for chemical reaction prediction

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation problem, where the typical SMILES is adopted for molecule rep...

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Detalles Bibliográficos
Autores principales: Zhong, Zipeng, Song, Jie, Feng, Zunlei, Liu, Tiantao, Jia, Lingxiang, Yao, Shaolun, Wu, Min, Hou, Tingjun, Song, Mingli
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9365080/
https://www.ncbi.nlm.nih.gov/pubmed/36091202
http://dx.doi.org/10.1039/d2sc02763a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9365080/
https://www.ncbi.nlm.nih.gov/pubmed/36091202
http://dx.doi.org/10.1039/d2sc02763a

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