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. <i>This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.</i>

IUPAC SMILES+ specification: Proposed community effort to advance interoperability of the SMILES chemical structure representation

2019 Fall National Meeting

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