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Stereo-Aware Extension of HOSE Codes

[Image: see text] Descriptions of molecular environments have many applications in chemoinformatics, including chemical shift prediction. Hierarchically ordered spherical environment (HOSE) codes are the most popular such descriptions. We developed a method to extend these with stereochemistry infor...

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Detalles Bibliográficos
Autores principales: Kuhn, Stefan, Johnson, Sean R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648302/
https://www.ncbi.nlm.nih.gov/pubmed/31459832
http://dx.doi.org/10.1021/acsomega.9b00488