Extraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS
Shadrack J. Barnabas, Timo Böhme, Stephen Boyer, Matthias Irmer, Christoph Ruttkies, Ian Wetherbee, Todor Kondić, Emma Schymanski, Lutz Weber
Abstract
Extracting PFAS with open source cheminformatics toolkits reveals ∼1.78 million PFAS in Google Patents, ∼28 K in the CORE literature repository.
Topics & Concepts
CheminformaticsOpen sourceChemistryExtraction (chemistry)Computer scienceData scienceWorld Wide WebInformation retrievalChromatographyComputational chemistryProgramming languageSoftwarePer- and polyfluoroalkyl substances researchEffects and risks of endocrine disrupting chemicalsToxic Organic Pollutants Impact