The following worksheet and key is designed for organic chemistry students and can download and modified as needed. Learning Objectives: Isotopomers and isotopologues are analogous molecules that differ by isotope composition and/or position within a molecule. Isotopomers have known isotopic position, while isotopologues have unknown isotopic position with a molecule. […]
InChI Tag: InChI Applications
89 posts
Online mixtures demo, with MInChI generator Cheminformatics 2.0 Blog Post, Alex M. Clark The above blog goes over how to use the MInChI Demo MInChI Demo
Abstract: The RInChI is a canonical identifier for reactions which is widely used in reaction databases. It can be used to handle large collections of reactions and to link information from diverse data sources. How much information can it handle? Studies of the SAVI database, which contains more than a […]
InChI Requirements for Representation of Organometallic and Coordination Compound Structures Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the chemical structure of a well-defined, small ( The IUPAC Division VIII InChI Subcommittee is now working on widening the range of applicability of […]
InChI Requirements for Representation of Markush Structures Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting a well-defined chemical structure as a unique machine-readable character string, suitable for electronic data storage, searching and exchange. The IUPAC Division VIII InChI Subcommittee is […]
Graphical Representation Standards for Chemical Reaction Diagrams Description IUPAC has published recommendations for the graphical representation of chemical structure, and stereochemical configuration. These recommendations form the basis for reaction representation but do not deal with the layout features that apply to reactions. Although existing IUPAC nomenclature recommendations already discuss some […]
Implementation of InChI for chemically modified large biomolecules Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the basic chemical structure of a well-defined, small (< 1024 atoms) organic molecule as a unique machine-readable character string, suitable for electronic data storage, […]
Evaluated Kinetic Data for Atmospheric Chemistry Description The IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation is continuing to update and expand the evaluations, which have been published in a series of ten peer reviewed articles in J. Phys. Chem. Ref. Data, and six recent articles in Atmos. Chem. Phys. journals. […]
Nomenclature and Associated Terminology for Inorganic Nanoscale Particles Objective Nanoscale particles are receiving increased attention worldwide, with numerous commercial and technological applications leading to significant societal impact. There is a steady increase of publications on such materials, and a growing interest in the application of these materials and their associated […]
A database of chemical structures and identifiers used in the control of WADA Prohibited Substances Description WADA’s role is to help regulate doping internationally working with international sports federations and governments. The list of regulated substances is published annually (https://www.wada-ama.org/en/what-we-do/the-prohibited-list), with substances listed in sub-categories (e.g. stimulants and anabolic agents) […]
Redesign of Handling of Tautomerism for InChI V2 Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the basic chemical structure of a well-defined, small (<1024 atoms) organic molecule as a unique machine-readable character string, suitable for electronic data storage, searching […]
Handling of Inorganic compounds for InChI V2 Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the basic chemical structure of a well-defined, small (IUPAC Division VIII InChI Subcommittee is now starting work on a complete overhaul of the InChI algorithm, […]
InChI Requirements for Representation of Organometallic and Coordination Compound Structures Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the chemical structure of a well-defined, small [molecules]. The IUPAC Division VIII InChI Subcommittee is now working on widening the range of […]
Finalization of InChI standards for major chemistry areas, including organometallics and tautomers Description InChI is the poster child/showpiece for the IUPAC efforts to go digital and be the accepted organization for digital chemistry in the 21st century. The goal of this in-person subcommittee meeting is to update and finalize the […]
Enhanced recognition and encoding of stereoconfiguration by InChI tools Description InChI and InChIKey already are very useful for identification and search of substances in various sources of chemical information. While InChI tools resolve most aspects of constitutional isomerism, especially for organic substances, some types of stereoisomerism and representations of stereoconfiguration […]
InChI extension for mixture composition Description: This project proposes to encode chemical composition of mixtures within the IUPAC International Chemical Identifier (InChI). This innovation will extend the utility of the InChI as a general purpose identifier of chemicals and chemical systems beyond indexing by individual compounds. The ability to chemically […]
InChI extension for nanomaterials Description: This project will develop the technical specification and the software to generate NInChIs. The initial approach and first NInChI generator[1] were published by Lynch et al., 2020[2] and represents a proof of concept for the current proposal’s methodology. As demonstrated in the paper, the collective knowledge of the nanoEHS […]
Development of a Machine Accessible Kinetic Databank for Radical Polymerizations Machine-learning is a young discipline in the chemical sciences that has nonetheless led to significant changes in research approaches in a relatively short time span. Any machine-assisted research approach requires training sets and machine-readable databases to retrieve information from. A […]
Objective To establish requirements for extending the applicability of the IUPAC International Chemical Identifier to polymeric substances. Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting a well-defined chemical structure as a unique machine-readable character string, suitable for electronic data storage, […]
Henrique dos Santos Silva Dissertation for Master’s Degree in Biochemistry Specialization in Biochemistry, U Lisbon, Portugal AI/ML Published: (Jun/2022) Abstract: FT-ICR-MS instruments have an ultra-high resolution and extreme mass accuracy, which allows for the unambiguous attribution of chemical formulas to metabolites. This work aimed to develop a tool for classifying FT-ICR-MS-based […]
A chemical kinetic mechanism for combustion and flame propagation of CH2F2/O2/N2 mixtures Donald R. Burgess Jr., Valeri I. Babushok, Jeffrey A. Manion First published: 29 December 2021 https://doi.org/10.1002/kin.21549 In this work, we compiled and evaluated rate expressions for reactions relevant to the decomposition and combustion of CH2F2 (difluoromethane, refrigerant R-32) in […]
Progress towards “Large Molecule” support with InChI Evan Bolton,Ph.D. NCI NIH Virtual Workshop on InChI 2021-03-22 Direct Link (Alows you to activate “Full Screen mode” and open as a single slide show)
Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies? Nanomaterials 2020, 10(12), 2493; https://doi.org/10.3390/nano10122493 Abstract: Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier […]
Towards an InChI for Nanomaterials Presentation at NIH NCI Virtual Workshop on International Chemica Identifier Iseult Lynch, University of Birmingham 2021-03-22 Note: You can download the presentation files in the information box below.
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 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 […]
Coordination InChI for inorganics: now with stereochemistry Cheminformatics 2.0 blog by Alex Clark October 18, 2020 Cheminformatics 2.0 Blog Post GitHub: Coordination Complexes for InChI: preliminary study GitHub: Coordination Complexes for InChI: phase 2 study
Mixtures InChI: A story of how stadards drive upstream products Alex M. Clark & Leah R. McEwen NCI Virtual Workshop on international Chemical Identifiers, March 22, 2021 Video Presentation Presentation
Mixtures as first class citizens in the realms of informatics Alex M. Clark, Collaborative Drug Discovery Cambridge Cheminformatics Network Meeting February 10, 2021 YouTube recording (starts at 1:06) Slideshare Slides
Mixtures: Informatics for formulations and consumer products Leah R. McEwen & Alex M. Clark Presentation to the Royal Society of Chemistry Formulation 4.1 https://www.formulation.org.uk/f4p1programme/253-past/2020/form4p1/783-form4p1-clark.html (Video) Slides: https://www.slideshare.net/aclarkxyz/mixtures-informatics-for-formulations-and-consumer-products
Capturing Mixtures “Bringing Informatics to the World of Practical Chemistry” Recorded live December 19, 2019 CDD Bault Webinar https://www.collaborativedrug.com/recorded-cdd-webinar-capturing-mixtures-bringing-informatics-world-practical-chemistry/ Chris Jakober, Leah McEwen and Alex Clark Slides and Video Available at CDD VAULT Webinar Summary Our industry has been using cheminformatics to support drug discovery for decades, leveraging formats […]
International Chemical Identifier for Reactions (RInChI) What is RInChI and how does it revolutionize the handling of reaction databases? Gerd Blanke, Günter Grethe, Hans Kraut, Jonathan Goodman ChemAxon User Meeting Europe 2018, Budapest, March 21st, 2018 PowerPoint Presentation
InChI QR code generator https://www-rinchi.ch.cam.ac.uk/qrinchi/ J.M. Goodman & E.D.J. Goodman This is an experimental, proof-of-concept, QRInChI generator. IUPAC is discussing a standard for InChI QR Codes, but a recommendation has yet to be agreed. These QRInChI are generated without any guarantee for any application whatsoever.
A possible extension to the RInChI as a means of providing machine readable process data Philipp-Maximilian Jacob, Tian Lan, Jonathan M. Goodman & Alexei A. Lapkin Journal of Cheminformatics volume 9, Article number: 23 (2017) Abstract: The algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently […]
Analysing a billion reactions with the RInChI Jonathan M. Goodman, Gerd Blanke and Hans Kraut From the journal Pure and Applied Chemistry Abstract: The RInChI is a canonical identifier for reactions which is widely used in reaction databases. It can be used to handle large collections of reactions and to […]
International chemical identifier for reactions (RInChI) Guenter Grethe, Jonathan M Goodman & Chad HG Allen Journal of Cheminformatics volume 5, Article number: 45 (2013) Abstract: The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a […]