An algorithm to identify functional groups in organic molecules

BACKGROUND: The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity assessment, spectroscopy and also chemical nomenclature. All current software systems to identify functional groups are based on a predefined list of substructures. We are not aware of any...

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Detalles Bibliográficos
Autor principal: Ertl, Peter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Methodology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5462667/
https://www.ncbi.nlm.nih.gov/pubmed/29086048
http://dx.doi.org/10.1186/s13321-017-0225-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5462667/
https://www.ncbi.nlm.nih.gov/pubmed/29086048
http://dx.doi.org/10.1186/s13321-017-0225-z

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