InChI Tag: Content type

Tautomers in InChI NIH InChI Workshop, March 22, 2021 ? https://cactus.nci.nih.gov/presentations/NIHInChI_2021-03/Day_1_Nicklaus_Tautomerism_2021-03-21A.pdf Presentation by Marc C. Nicklaus Redesign of Handling of Tautomerism for InChI V2 IUPAC Project 2012-023-2-800  

Tautomerizer – Predict tautomers based on 80+ rules https://cactus.nci.nih.gov/tautomerizer/ Introduction from Web Service (11/24/2022): Experimental service that allows you to test a set of tautomeric transforms with your own molecules. The predefined set of transforms comprises both the current 24 standard rules used by the chemoinformatics toolkit CACTVS and 55+ additional […]

Enumeration of Ring – Chain Tautomers Based on SMIRKS Rules Laura Guasch, Markus Sitzmann, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4170818/ J Chem Inf Model. 2014 Sep 22; 54(9): 2423 – 2432. Abstract: A compound exhibits (prototropic) tautomerism if it can be represented by two or more structures that are related by […]

Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation Laura Guasch, Megan L. Peach, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7724503/ J Org Chem. 2015 Oct 16; 80(20): 9900-9909. Abstract: Warfarin, an important anticoagulant drug, can exist in solution in 40 distinct tautomeric forms through both prototropic tautomerism and ring chain […]

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples Laura Guasch, Waruna Yapamudiyansel, Megan L. Peach, James A. Kelley, Joseph J. Barchi, Jr., and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5129033/ J Chem Inf Model. 2016 Nov 28; 56(11): 2149 – 2161. Abstract: We investigated how many cases […]

Tautomerism in large databases Markus Sitzmann, Wolf-Dietrich Ihlenfeldt, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2886898/ Journal of Computer-Aided Molecular Design volume 24, pages 521-551 (2010) https://link.springer.com/article/10.1007/s10822-010-9346-4   Abstract: We have used the Chemical Structure DataBase (CSDB) of the NCI CADD Group, an aggregated collection of over 150 small-molecule databases totaling 103.5 million […]

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses Devendra K. Dhaked, Laura Guasch, and Marc C. Nicklaus https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8456363/   Abstract: We report a database of tautomeric structures that contains 2819 tautomeric tuples extracted from 171 publications. Each tautomeric entry has been annotated with experimental conditions reported in the respective publication, […]

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2 Devendra K. Dhaked, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, and Marc C. Nicklaus* https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8459712/ Abstract: We have collected 86 different transforms of tautomeric interconversions. Out of those, 54 are for prototropic (non-ring–chain) tautomerism, 21 for ring–chain tautomerism, and 11 […]

Isotope Enumerator Web GUI isoenum-webgui provides Flask-based web user interface that uses isoenum package to generate accurate InChI (International Chemical Identifier) for NMR metabolite features based on standard NMR experimental descriptions (currently 1D-1H and 1D-CHSQC) in order to improve data reusability of metabolomics data Andrey Smelter, Hunter N.B. Moseley Revision  isoenum […]

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.

ChemNames2LCSS This Google spreadsheet will allow anyone to connect a list of up to 1,000 chemical names to safety chemical information available in PubChem LCSS.  To obtain the spreadsheet you click the content link, which directs you to Google Docs and allows you to make your own copy of the […]

Enhanced recognition and encoding of stereoconfiguration by InChI tools  https://iupac.org/project/2019-017-2-800/ Chair: Andrey Yerin InChI tools are widely used as substance identifiers in various sources of chemical information. However, the current support of stereochemical information is limited to tetrahedral, double bond and short allene stereoisomerism. Among the unsupported stereo types are […]

Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications IUPAC Project 2015-019-2-800 Chair: Richard M Hartshorn Objective: The International Chemical Identifier (InChI) is a text string that encodes chemical structure and provides a means to search databases for the structure. The InChI Trust <www.inchi-trust.org> is examining development of a […]

Implementation of InChI for chemically modified large biomolecules IUPAC Project 2013-010-1-800 Project chair: Evan Bolton & Keith T. Taylor Objective: To establish requirements and guidelines for the generation of a unique name for biological sequences including chemically modified. The intended outcome is the world-wide adoption of the a standard with […]

IUPAC and the InChI Trust Agree Upon Conditions for Collaboration From the journal Chemistry International — Newsmagazine for IUPAC https://doi.org/10.1515/ci.2010.32.4.16b

IUPAC InChI/InChIKey Project Joins Microsoft BioIT Alliance From the journal Chemistry International https://doi.org/10.1515/ci.2008.30.1.19c

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 […]

CAPTURING MIXTURES ” BRINGING INFORMATICS TO THE WORLD OF PRACTICAL CHEMISTRY” Recorded live December 19, 2019 Hosted and presented by the Collaborative Drug Discovery (CDD) Vault Watch our webinar featuring Dr. Chris Jakober (Johns Hopkins), Leah McEwen (Cornell), and Dr. Alex Clark (CDD) to hear about our work toward new […]

Andrew P. Cornell, Robert E. Belford Chemistry Department, University of Arkansas at Little Rock, Little Rock, Arkansas 72204   Abstract Many individual chemicals have a specific page on Wikipedia that will give information about the use, manufacture and properties of that chemical. The properties that are displayed off to the […]

Andrew P. Cornell, Robert E. Belford Chemistry Department, University of Arkansas at Little Rock, Little Rock, Arkansas 72204   Abstract In this tutorial, a program written in Python will take a user specified chemical name and retrieve the associated chemical identifier or basic property using an online chemical database. This […]

Andrew P. Cornell, Robert E. Belford Chemistry Department, University of Arkansas at Little Rock, Little Rock, Arkansas 72204   Abstract ChemSpider offers many methods in which to access online data through web API (Application Programming Interface) interactions.1 This tutorial will explain how to write a few simple lines of code […]

Description  of the InChI OER project in Chemistry International

Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration Leonid L Chepelev & Michel Dumontier Journal of Cheminformatics volume 3, Article number: 20 (2011 Abstract: Background: Over the past several centuries, chemistry has permeated virtually every facet of human lifestyle, enriching fields as diverse as medicine, agriculture, manufacturing, warfare, and electronics, among […]

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on Journal of Cheminformatics volume 3, Article number: 37 (2011) Noel M O’Boyle, Rajarshi Guha, Egon L Willighagen, Samuel E Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V Filippov, Robert M Hanson, Marcus D Hanwell, Geoffrey R […]

UniChem: a unified chemical structure cross-referencing and identifier tracking system Jon Chambers, Mark Davies, Anna Gaulton, Anne Hersey, Sameer Velankar, Robert Petryszak, Janna Hastings, Louisa Bellis, Shaun McGlinchey & John P Overington Journal of Cheminformatics volume 5, Article number: 3 (2013) Abstract: UniChem is a freely available compound identifier mapping […]

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