Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

BACKGROUND: There are two line notations of chemical structures that have established themselves in the field: the SMILES string and the InChI string. The InChI aims to provide a unique, or canonical, identifier for chemical structures, while SMILES strings are widely used for storage and interchang...

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Detalles Bibliográficos
Autor principal: O’Boyle, Noel M
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2012
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3495655/
https://www.ncbi.nlm.nih.gov/pubmed/22989151
http://dx.doi.org/10.1186/1758-2946-4-22

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3495655/
https://www.ncbi.nlm.nih.gov/pubmed/22989151
http://dx.doi.org/10.1186/1758-2946-4-22

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