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

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

<p>Abstract</p> <p>Background</p> <p>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 SM...

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Bibliographic Details
Main Author: O’Boyle Noel M
Format: Article
Language:English
Published: BMC 2012-09-01
Series:Journal of Cheminformatics
Subjects:
Line notations
InChI
SMILES
Canonicalisation
Online Access:http://www.jcheminf.com/content/4/1/22

Internet

http://www.jcheminf.com/content/4/1/22

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