Linear Representation of Chemical Structures

Page: 710

J. Jirát and D. Svozil

Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: Linear representation, SMILES, InChI, InChIKey, SMARTS


An overview and description of the most used linear structure representations and identifiers based on 2D representation of molecule structures (SMILES, InChI, InChIKey) is given. For each type the following is described: algorithm for their generation, notation, basic principles of stereochemistry encoding, suitability for data transfer of chemical structures and for use as unique identifier. Format SMARTS (description of substructures and generic atoms/groups/bonds) is also briefly introduced.


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