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Mayfield JW, Sayle RA. Technical implications of new IUPAC elements in cheminformatics. J Cheminform. 2017;9:10doi: 10.1186/s13321-017-0196-0.
Mayfield, J. W., & Sayle, R. A. (2017). Technical implications of new IUPAC elements in cheminformatics. Journal of cheminformatics, 910. https://doi.org/10.1186/s13321-017-0196-0
Mayfield, John W, and Sayle, Roger A. "Technical implications of new IUPAC elements in cheminformatics." Journal of cheminformatics vol. 9 (2017): 10. doi: https://doi.org/10.1186/s13321-017-0196-0
Mayfield JW, Sayle RA. Technical implications of new IUPAC elements in cheminformatics. J Cheminform. 2017 Feb 13;9:10. doi: 10.1186/s13321-017-0196-0. eCollection 2017. PMID: 28286573; PMCID: PMC5307489.
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J Cheminform. 2017 Feb 13;9:10. doi: 10.1186/s13321-017-0196-0. eCollection 2017.

Technical implications of new IUPAC elements in cheminformatics.

Journal of cheminformatics

John W Mayfield, Roger A Sayle

Affiliations

  1. NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY UK.

PMID: 28286573 PMCID: PMC5307489 DOI: 10.1186/s13321-017-0196-0

Abstract

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.

Keywords: Cheminformatics; Elements; IUPAC; Periodic; SMARTS

References

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  3. Nucleic Acids Res. 2012 Jan;40(Database issue):D428-33 - PubMed
  4. Nucleic Acids Res. 2016 Jan 4;44(D1):D1202-13 - PubMed

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