InChIs and Registry Numbers by Jeffery Leigh From the journal Chemistry International — Newsmagazine for IUPAC https://doi.org/10.1515/ci.2012.34.6.23
InChI Tag: InChI Overview
30 posts
InChI for Inorganics Alex M. Clark Cheminformatics 2.0 blog September 10, 2019 This blog post goes over extending InChI to inorganic compounds and goes over a variety of bonding patterns that could be of interest to educators. There is also a link to the GitHub that has a lot of […]
A Short History of the InChI Project Direct Link allows you to open in full screen mode Stephen Heller https://cactus.nci.nih.gov/presentations/NIHInChI_2021-03/Day_1_Stephen_Heller-NIH-Zoom-3-22-21.pptx PowerPoint Presentation of the NIH Virtual Workshop on InChI March 22, 2021
Figshare repository of the InChI Isotopologue and Isotopomer Development Team lead by Hunter Moseley. Provides some definitions that could be of value to educators who wish to expound upon the nuances of isotopologues and isotopomers.
InChI: Measuring the Molecules 2020 AIS3D Summer seminar series presentation by Jonathan Goodman, University of Cambridge
How can the International Chemical Identifier (InChI) be extended to non-trivial chemicals? Slideshow uploaded to Figshare
Seminal InChI Publications From the journal Chemistry International https://doi.org/10.1515/ci-2016-0121 2016 overview of some publications on InChI
The InChI Code Paul J. Karol Journal of Chemical Education 2018 95 (6), 911-912 The International Union of Pure and Applied Chemistry has developed a computer algorithmic scheme for unambiguously coding molecular structure into relatively short alphabetic tags. These are now ubiquitous in many descriptions of molecular structure, yet the […]
Towards a Universal SMILES representation – A standard method to generate canonical SMILES based on the InChI Noel M O’Boyle Journal of Cheminformatics volume 4, Article number: 22 (2012) Background: There are two line notations of chemical structures that have established themselves in the field: the SMILES string and the […]
The IUPAC International Chemical Identifier: InChl—A New Standard for Molecular Informatics Alan McNaught CHEMISTRY International November-December 2006
The IUPAC International Chemical Identifier (InChI) From the journal Chemistry International — Newsmagazine for IUPAC
How Many Miles Have We Gone, InChI by InChI? by Alex Tropsha and Antony Williams Chemistry International — Newsmagazine for IUPAC https://doi.org/10.1515/ci.2012.34.5.33
InChI, the IUPAC International Chemical Identifier Stephen R Heller1, Alan McNaught2, Igor Pletnev, Stephen Stein and Dmitrii Tchekhovskoi Heller et al. Journal of Cheminformatics (2015) 7:23 DOI 10.1186/s13321-015-0068-4 Abstract: This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.
Abstract The IUPAC International Chemical Identifier (InChI) is a non-proprietary, machine-readable chemical structure representation format enabling electronic searching, and interlinking and combining, of chemical information from different sources. It was developed from 2001 onwards at the U.S. National Institute of Standards and Technology under the auspices of IUPAC’s Chemical Identifier […]
A Brief Introduction to SMILES and InChI Project for Cheminformatics Fall 2012. Part 2/2. Presentation on encodings, SMILES and InChI by Scott Wiedemann
This presentation is a part of Google Tech Talks which was added to the GoogleTalksArchive on August 22, 2006. The original presentation date took place on November 2, 2006. ABSTRACT (Imported From YouTube Source) The central token of information in Chemistry is a chemical substance, an entity that can often […]
An Update on the Open Source InChI Project Stephen Heller and Steve Stein Abstract: Back in November when Steve Stein & I came to Google to give talk on the Open Source InChI project we found the feedback from the Google people very helpful. We have now developed the hash […]
InChI Layers Explorer There are two versions of this Excel spreadsheet that will break an InChI into its layers to facilitate its conceptualisation and its teaching. It considers the six layers currently detailed in the InChI TechnicalFAQ, https://www.inchi-trust.org/wp/technical-faq-2/#4.3. The spreadsheet also facilitates looking up an InChI by entering the molecule name […]
InChI Student Worksheet (Undergraduate) This document contains a brief intro to InChI suitable for undergraduate students and two exercises, with answer keys. The first assignment asks about the information encoded in a sample InChI. The last question in this assignment asks students to use the InChI Key as a search […]
InChI: a user’s perspective Steven M Bachrach Journal of Cheminformatics volume 4, Article number: 34 (2012) Abstract: Exchange of chemical structures between practicing chemists is essential to chemical communication. The International Chemical Identifier (InChI) provides a means for lossless communication of structures without resort to any proprietary software or databases […]
InChI Trust Youtube Channel What on Earth is InChI? The Birth of InChI. The Googlable InChIKey InChI and the Islands
The Status of the IUPAC InChI Chemical Structure Standard – Today and the Future Stephen Heller, NIST & InChI Trust 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 HRM_A55856_InChi-trust_infographic Web_A55856_InChi-trust_infographic HR_A55856_InChi-trust_infographic
InChI – the worldwide chemical structure identifier standard Stephen Heller, Alan McNaught, Stephen Stein, Dmitrii Tchekhovskoi & Igor Pletnev Journal of Cheminformatics volume 5, Article number: 7 (2013) Abstract: Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined […]
This presentation was given during the 2017 IUPAC General Assembly on July 13, 2017 in Sao Paulo Brazil.
This presentation was given on august 25, 2011 by Steve Heller during the 5th meeting on U.S. Government Chemical Databases and Open Chemistry, which was held in Frederick MD.
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
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 […]