InChI Tag: IUPAC Project

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 […]

WorldFAIR Chemistry – 2. Training Cookbook: Digital recipes for managing chemical data Description This project corresponds to Deliverable 3.2 of the WorldFAIR Chemistry project. The main scope of work will be to develop actionable recipes in the format of a digital Cookbook for how to prepare and deposit FAIR machine-enabled […]

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, […]

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 […]

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 […]