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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
Descripción
Sumario:[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 information. It enables distinguishing atoms which would be considered identical in traditional HOSE codes. The use of our method is demonstrated by chemical shift predictions for molecules in the nmrshiftdb2 database. We give a full specification and an implementation.