PubChem: Advancing chemical information through InChI Evan Bolton InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor PletnevFall 2022 ACS National Meeting2022-08-21 Abstract: The PubChem project (https://pubchem.ncbi.nlm.nih.gov) has been a long time user and contributor to the InChI project. The impact of the InChI project on […]
InChI Tag: Resolvers
4 posts
Detection of IUPAC and IUPAC-like chemical names Roman Klinger, Corinna Kolá?ik, Juliane Fluck, Martin Hofmann-Apitius, Christoph M. Friedrich Bioinformatics, Volume 24, Issue 13, July 2008, Pages i268–i276, https://doi.org/10.1093/bioinformatics/btn181 Motivation: Chemical compounds like small signal molecules or other biological active chemical substances are an important entity class in life science publications and patents. Several representations and nomenclatures […]
InChI in the wild: an assessment of InChIKey searching in Google Christopher Southan Journal of Cheminformatics 2013, 5:10 http://www.jcheminf.com/content/5/1/10 Abstract: While chemical databases can be queried using the InChI string and InChIKey (IK) the latter was designed for open-web searching. It is becoming increasingly effective for this since more sources […]
Common tools for conversions, including some spreadsheet-based options included in this site, are hard to use for hundred or thousands of compounds we may want to use in cheminformatics projects. This resource includes a diferent approach to the conversion. By using the PubChem Power User Gateway it allows converting hundreds […]