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.

Detalles Bibliográficos
Autores principales: Mayfield, John W., Sayle, Roger A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Commentary
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
Descripción
Sumario: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.

Ejemplares similares