Getting the SMILES right: identifying inconsistent chemical identities in the ECHA database, PubChem and the CompTox Chemicals Dashboard
Juliane Glüge, Kristopher McNeill, Martin Scheringer
Abstract
Inconsistent chemical identifiers are reported so that they can be corrected and similar types of errors avoided in the future.
Topics & Concepts
PubChemIdentifierDashboardComputer scienceDatabaseChemical databaseInformation retrievalData scienceWorld Wide WebComputational biologyBioinformaticsComputer networkBiologyMetabolomics and Mass Spectrometry StudiesComputational Drug Discovery MethodsHistory and advancements in chemistry