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20190825 - IUPAC SMILES+ Specification: A proposed Community Effort to Advance Interoperability of the SMILES Chemical Structure Representation (ACS Fall 2019)
Citation:
Scalfani, V., L. McEwen, C. Grulke, E. Bolton, G. Landrum, H. Cooke, I. Yamada, J. Irwin, J. Medina-Franco, M. Olozábal, AND O. Koepler. 20190825 - IUPAC SMILES+ Specification: A proposed Community Effort to Advance Interoperability of the SMILES Chemical Structure Representation (ACS Fall 2019). American Chemical Society Fall Meeting, San Diego, CA, August 25 - 29, 2019.
Impact/Purpose:
Abstract submitted to the American Chemical Society fall meeting in August 2019. This presentation will discuss the current status of SMILES documentation, interoperability, and our efforts to establish an IUPAC SMILES+ specification and community forum for ongoing SMILES development.
Description:
The IUPAC International Chemical Identifier (InChI) and Simplified Molecular Input Line Entry System (SMILES) are the two most important and commonly used line notations today. The InChI is a chemical identifier, while SMILES is chemical representation format. SMILES and InChI are complementary to each other and serve different use-cases within the chemical information and cheminformatics communities. InChI is well-documented and standardized through IUPAC. In contrast, there is no up-to-date specification documentation for SMILES, and this has led to interoperability issues between cheminformatics toolkits, greatly affecting the accurate exchange of chemical information globally. This presentation will discuss the current status of SMILES documentation, interoperability, and our efforts to establish an IUPAC SMILES+ specification and community forum for ongoing SMILES development. The views expressed are those of the authors and do not necessarily represent the policies of the US EPA.