Chambers et al. Journal of Cheminformatics 2014, 6:43 Abstract UniChem is a low-maintenance, fast and freely available compound identifier mapping service, recently made available on the Internet. Until now, the criterion of molecular equivalence within UniChem has been on the basis of complete identity between Standard InChIs. However, a limitation of this approach is that […]

BURGESS, D. R., MANION, J. A. and HAYES, C. J. (2014), Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level. Int. J. Chem. Kinet., 46: 640-650. doi:10.1002/kin.20875 Abstract Standardized electronic formats for data are needed to efficiently and transparently communicate the results of scientific studies. A format […]

Spjuth et al. Journal of Cheminformatics 2013, 5:14 Abstract Background: The InChI algorithms are written in C++ and not available as Java library. Integration into software written in Java therefore requires a bridge between C and Java libraries, provided by the Java Native Interface (JNI) technology. Results: We here describe how the InChI library is […]

Gu et al. Journal of Cheminformatics 2013, 5:51 Abstract Background: Cardiovascular disease (CVD) is the leading cause of death and associates with multiple risk factors. Herb medicines have been used to treat CVD long ago in china and several natural products or derivatives (e.g., aspirin and reserpine) are most common drugs all over the world. […]

Poster presented by Steve Heller, project director at the Mainz cheminformatics meeting.  Nov 2018 Mainz-poster-final-11-18

Web and high-resolution formats of an InChI infographic.  Nov 2018 [pdf-embedder url=”https://www.inchi-trust.org/wp/wp-content/uploads/2018/11/Web_A55856_InChi-trust_infographic.pdf”] HRM_A55856_InChi-trust_infographic Web_A55856_InChi-trust_infographic HR_A55856_InChi-trust_infographic  

This poster describes the InChI OER and was presented at Notre Dame on July 30, 2018.

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 is a collection of Matlab scripts for working with InChIKeys: IKextract, IKfreqFH, IKstring, and IKmusic IKextract, InChIKey Extract, can extract InChIKeys from chemical Structure data files (SDFs). This script was successfully used to extract over 90 million InChIKeys (unique chemical identifiers) from over 5000 PubChem SD files. Users can also extract other data from SDFs […]

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://www.inchi-trust.org/wp/downloads/). RInChI provides a standard for the representation of chemical reactions . As different databases use different methods for […]