How do I know that a structure representation is correct?
To answer this question, a group of chemists at the WorldFAIR Chemistry (https://iupac.org/project/2022-012-1-...) project are working on developing a structure validator web-based tool. This tool is based on IUPAC and community standards to provide real-time feedback on the machine-readability of chemical data and metadata representation. These API protocols will enable toolkit and application developers and database providers to exchange information across platforms and systems. A prototype for validating machine-readable chemical representations based on the early protocol has been implemented within two different chemical toolkit rule-sets for testing and comparison and a Structure Validator Demo (https://pubchem.ncbi.nlm.nih.gov/reso...) is now available. It allows users to upload three common chemical representations (InChI, SMILES, MOLfile) and submit for immediate feedback on basic chemical parameters. The Protocol Services (https://iupac.github.io/WFChemProtoco...) are under development and are expected to expand. All chemical data communities are invited to provide feedback via a Questionnaire (https://docs.google.com/forms/d/e/1FA...) or the Feedback & suggestions (https://github.com/IUPAC/WFChemProtoc....