This is a 2013 Journal of Cheminformatics article Abstract Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures. This article will describe the extensive use and dissemination of the InChI and InChIKey structure representations by and for the world-wide chemistry community, […]
This presentation was given June of 2014 at the 10th International Conference on Chemical Structures, which was held in Noordwijkerhout, the Netherlands. https://www.discngine.com/events/2014/5/14/10th-international-conference-on-chemical-structures-iccs
This resource is a simple spreadsheet in Excel that provides a handy interconversion between different chemical identifiers, namely name, InChI, InChIKey and SMILES. It uses some web services to do translations, i.e. PubChem PUG REST and NCI/CADD Chemical Identifier Resolver. This workbook does not uses macros but makes use of the WEBSERVICE function added to […]
Comprehensive 2015 article published in Springer’s Journal of Computer-Aided Molecular Design. Here is the abstract, The IUPAC International Chemical Identifier (InChI) is a non-proprietary, international standard to represent chemical structures. It was conceived 15 years ago, and has been is use for 10 years. The InChI Trust is developing and improving on the current standard, […]
This is an article in Catalan that provides an introduction to chemical information and describes InChI along with other chemical identifiers. Its abstract reads: “Chemical information, once managed in books paradigmatically in Chemical Abstracts and several handbooks, has now migrated to Internet. Nowadays many large databases, both commercial and freely available, have much more information […]
This submission shows you how to create a smart spreadsheet with Google Sheets that links an IUPAC name to a chemical’s PubChem landing page. You may click here to get a copy of this sheet. This particular sheet uses the Centre for Molecular Informatics OPSIN (Open Parser for Systematic IUPAC nomenclature) web service to convert the name […]
This May 2018 open access Journal of Cheminformatics article by Guenter Grethe et al., describes the first official version (RInChI-V1.00) that was released in March of 2017 and is available for download at the InChI Trust (https://staging.inchi-trust.info/downloads/). RInChI provides a standard for the representation of chemical reactions . As different databases use different methods for […]