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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| 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 |
| _version_ | 1783437838266662912 |
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| author | Kuhn, Stefan Johnson, Sean R. |
| author_facet | Kuhn, Stefan Johnson, Sean R. |
| author_sort | Kuhn, Stefan |
| collection | PubMed |
| description | [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. |
| format | Online Article Text |
| id | pubmed-6648302 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2019 |
| publisher | American Chemical
Society |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-66483022019-08-27 Stereo-Aware Extension of HOSE Codes Kuhn, Stefan Johnson, Sean R. ACS Omega [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. American Chemical Society 2019-04-23 /pmc/articles/PMC6648302/ /pubmed/31459832 http://dx.doi.org/10.1021/acsomega.9b00488 Text en Copyright © 2019 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
| spellingShingle | Kuhn, Stefan Johnson, Sean R. Stereo-Aware Extension of HOSE Codes |
| title | Stereo-Aware Extension of HOSE Codes |
| title_full | Stereo-Aware Extension of HOSE Codes |
| title_fullStr | Stereo-Aware Extension of HOSE Codes |
| title_full_unstemmed | Stereo-Aware Extension of HOSE Codes |
| title_short | Stereo-Aware Extension of HOSE Codes |
| title_sort | stereo-aware extension of hose codes |
| url | 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 |
| work_keys_str_mv | AT kuhnstefan stereoawareextensionofhosecodes AT johnsonseanr stereoawareextensionofhosecodes |