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Technical implications of new IUPAC elements in cheminformatics
The symbols for the new IUPAC elements named in November 2016 can introduce subtle ambiguities within cheminformatics software. The ambiguities are described and demonstrated by highlighting inconsistencies between software when handling existing element symbols.
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5307489/ https://www.ncbi.nlm.nih.gov/pubmed/28286573 http://dx.doi.org/10.1186/s13321-017-0196-0 |
| _version_ | 1782507372554485760 |
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| author | Mayfield, John W. Sayle, Roger A. |
| author_facet | Mayfield, John W. Sayle, Roger A. |
| author_sort | Mayfield, John W. |
| collection | PubMed |
| description | The symbols for the new IUPAC elements named in November 2016 can introduce subtle ambiguities within cheminformatics software. The ambiguities are described and demonstrated by highlighting inconsistencies between software when handling existing element symbols. |
| format | Online Article Text |
| id | pubmed-5307489 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2017 |
| publisher | Springer International Publishing |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-53074892017-03-10 Technical implications of new IUPAC elements in cheminformatics Mayfield, John W. Sayle, Roger A. J Cheminform Commentary The symbols for the new IUPAC elements named in November 2016 can introduce subtle ambiguities within cheminformatics software. The ambiguities are described and demonstrated by highlighting inconsistencies between software when handling existing element symbols. Springer International Publishing 2017-02-13 /pmc/articles/PMC5307489/ /pubmed/28286573 http://dx.doi.org/10.1186/s13321-017-0196-0 Text en © The Author(s) 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated. |
| spellingShingle | Commentary Mayfield, John W. Sayle, Roger A. Technical implications of new IUPAC elements in cheminformatics |
| title | Technical implications of new IUPAC elements in cheminformatics |
| title_full | Technical implications of new IUPAC elements in cheminformatics |
| title_fullStr | Technical implications of new IUPAC elements in cheminformatics |
| title_full_unstemmed | Technical implications of new IUPAC elements in cheminformatics |
| title_short | Technical implications of new IUPAC elements in cheminformatics |
| title_sort | technical implications of new iupac elements in cheminformatics |
| topic | Commentary |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5307489/ https://www.ncbi.nlm.nih.gov/pubmed/28286573 http://dx.doi.org/10.1186/s13321-017-0196-0 |
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