Predicting scalar coupling constants by graph angle-attention neural network

Scalar coupling constant (SCC), directly measured by nuclear magnetic resonance (NMR) spectroscopy, is a key parameter for molecular structure analysis, and widely used to predict unknown molecular structure. Restricted by the high cost of NMR experiments, it is impossible to measure the SCC of unkn...

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Detalles Bibliográficos
Autores principales: Fang, Jia, Hu, Linyuan, Dong, Jianfeng, Li, Haowei, Wang, Hui, Zhao, Huafen, Zhang, Yao, Liu, Min
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8455698/
https://www.ncbi.nlm.nih.gov/pubmed/34548513
http://dx.doi.org/10.1038/s41598-021-97146-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8455698/
https://www.ncbi.nlm.nih.gov/pubmed/34548513
http://dx.doi.org/10.1038/s41598-021-97146-1

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