Linear Representation of Chemical Structures

Authors

  • J. Jirát Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague
  • D. Svozil Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords:

linear representation, SMILES, InChI, InChIKey, SMARTS

Abstract

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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Published

2017-11-15

How to Cite

Jirát, J., & Svozil, D. (2017). Linear Representation of Chemical Structures. Chemické Listy, 111(11), 710–715. Retrieved from http://blog.chemicke-listy.cz/ojs3/index.php/chemicke-listy/article/view/2810

Issue

Vol. 111 No. 11 (2017)

Section

Articles