The IUPAC SMILES+ project seeks to create up-to-date documentation of the SMILES specification. One component of the project is to develop a validation suite, useful for cheminformatics toolkit testing. The SMILES validation suite would serve to help identify toolkit SMILES reading differences, and demonstrate the standard interpretation of SMILES. This poster presentation will highlight our efforts with creating a validation suite using InChI. We will also discuss our efforts to use a custom JSON validation format, which may be useful to present a lossless standard interpretation of SMILES.

IUPAC SMILES+ project: Developing a validation suite

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.