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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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BioMed Central
2012
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| 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 |