All Publications Title/Link Publication Date Tags Link “Enumeration of Ring“ Chain Tautomers Based on SMIRKS Rules Cheminformatics, Organic, Publication, Tautomers 2012 San Diego ACS presentation: Registration system of mcule: InChI is the key (video) Data Extraction, Data Management, Video 2018 InChI OER Notre Dame Poster InChI Overview, Poster https://www.inchi-trust.org/wp/wp-content/uploads/2018/08/2018BCCE_InChIOER_Poster_Final-1.ppt A brief introduction to SMILES and InChI 05/05/16 Blogs, Cheminformatics, Classroom Material, InChI Overview, Organic, Video A chemical kinetic mechanism for combustion and flame propagation of CH2F2/O2/N2 mixtures 29/12/21 Reactions A database of chemical structures and identifiers used in the control of WADA Prohibited Substances Data Management, Database Applications, IUPAC Project, Safety A possible extension to the RInChI as a means of providing machine readable process data 11/04/17 AI/ML, Publication, Reactions A Short History of the InChI Project InChI Overview, Slide Deck, Video https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/Day_1_Stephen_Heller-NIH-Zoom-3-22-21.pptx Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents 06/01/09 Cheminformatics, Publication, organic application An Update on the Open Source InChI Project at Google Tech Talks (video) 29/10/07 InChI Overview, Video Analysing a billion reactions with the RInChI 05/05/22 Publication, Reactions Application of InChI to curate, index, and query 3-D structures 28/04/05 Cheminformatics, Database Applications, Publication Applications of the InChI in cheminformatics with the CDK and Bioclipse 13/03/13 Cheminformatics, Data Management, Publication, Software Batch Chemical IDs Conversion in Spreadsheets 06/06/19 Data Management, Resolvers, Spreadsheet https://www.inchi-trust.org/wp/wp-content/uploads/2019/06/IDsBatchConverter.zip Breu introducció a la digitalització de la informació quÃmica Data Management, Publication Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies? 05/12/20 Nanomaterials, Publication Capturing mixture composition: an open machine-readable format for representing mixed substances 23/05/19 Mixtures (MInChI), Publication Capturing Mixtures — Bringing Informatics to the World of Practical Chemistry Recorded live December 19, 2019 19/12/19 Mixtures (MInChI), Video CAPTURING MIXTURES ” BRINGING INFORMATICS TO THE WORLD OF PRACTICAL CHEMISTRY” Mixtures (MInChI), Slide Deck, Software, Video CheMagic Virtual Molecular Model Kit Cheminformatics, Classroom Material, Molecular Editor Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration 19/05/11 Cheminformatics, Data Management, Publication, Search Chemical Identifier Programmatic Access Portal 10/04/18 Academic Material, Cheminformatics, Database Applications, InChI Applications, InChI Key, Miscellaneous, Python, Software Chemistry Programming with Python – Convert a SMILE String to InChI Using ChemSpider (Tutorial) 04/10/19 Cheminformatics, Classroom Material, Python, Software https://www.inchi-trust.org/wp/wp-content/uploads/2020/01/Python-Programming-2-InChI-ChemSpider-1.pdf Chemistry Programming with Python – Retrieving InChI From PubChem (Tutorial) 04/10/19 Cheminformatics, Classroom Material, Publication, Python, Software https://www.inchi-trust.org/wp/wp-content/uploads/2020/01/Python-Programming-InChI-PubChem.pdf Chemistry Programming with Python – Web Scraping Wikipedia For Chemical Identifiers (Tutorial) 04/10/19 Cheminformatics, Classroom Material, Publication, Python, Software https://www.inchi-trust.org/wp/wp-content/uploads/2020/01/Python-Programming-3-InChI-Wikipedia.pdf ChemNames2LCSS 29/11/20 Data Management, Safety, Spreadsheet Comparative evaluation of open source software for mapping between metabolite identifiers in metabolic network reconstructions: application to Recon 2 27/01/14 Metabolomics Consistency of systematic chemical identifiers within and between small-molecule databases 13/12/12 Cheminformatics, Data Management, Database Applications, InChI Applications, Publication, Software, Toolkits Coordination InChI for inorganics: now with stereochemistry 18/10/20 Blogs, Cheminformatics, Organometallics, Software Crowdsourced Evaluation of InChI-based Tautomer Identification 24/11/22 Cheminformatics, Tautomers https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/ACS_InChI_2022_Borodina.pdf Current Status and Future Development in Relation to IUPAC Activities 01/11/13 InChI Overview, Publication CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology Data Management, Database Applications, Drug Discovery, Publication Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level InChI Extensions, Publication Detection of IUPAC and IUPAC-like chemical names 01/07/08 Cheminformatics, Content type, InChI Applications, Publication, Resolvers, Search, Toolkits Development of a Machine Accessible Kinetic Databank for Radical Polymerizations 20/12/19 Database Applications, IUPAC Project, Polymer Enhanced recognition and encoding of stereoconfiguration by InChI tools 12/02/20 IUPAC Project, Stereochemistry Enhanced recognition and encoding of stereoconfiguration by InChI tools 09/09/19 IUPAC Project, InChI Development, InChI Extensions, Stereochemistry Enhancement of the chemical semantic web through the use of InChI identifiers 18/04/05 InChI Applications, Publication, Semantic Web Evaluated Kinetic Data for Atmospheric Chemistry 01/03/14 Data Extraction, Data Management, Database Applications, IUPAC Project, Reactions, toxicology Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples Cheminformatics, Organic, Publication, Tautomers Failures of fractional crystallization: ordered coâ€crystals of isomers and near isomers Publication, Spreadsheet, Stereochemistry, organic application Finalization of InChI standards for major chemistry areas, including organometallics and tautomers 19/11/21 IUPAC Project, InChI Development, Organometallics, Stereochemistry, Tautomers Graphical Representation Standards for Chemical Reaction Diagrams 19/12/17 IUPAC Project, Reactions Hack-a-Mol Cheminformatics, Classroom Material, Molecular Editor https://www.fireanatomy.com/inchi-trust/wp-content/uploads/2023/10/hackamolworkings.pdf Handling of Inorganic compounds for InChI V2 01/03/13 IUPAC Project, InChI Development, Organometallics How can the International Chemical Identifier (InChI) be extended to non-trivial chemicals? 23/08/12 Database Applications, InChI Overview, Slide Deck How Many Miles Have We Gone, InChI by InChI? 01/09/12 InChI Applications, InChI Overview, Publication, Search Identifier conversion on an Excel spreadsheet Spreadsheet https://www.inchi-trust.org/wp/wp-content/uploads/2018/07/ExcelResolver.xlsx Identifying International Chemical Identifier (InChI) Enhancements – QR Codes and Industry Applications 16/12/16 IUPAC Project, InChI Development, Publication, QR Codes Implementation of InChI for chemically modified large biomolecules 01/01/14 IUPAC Project, Large Molecules, Publication Implementation of InChI for chemically modified large biomolecules 01/11/13 IUPAC Project, Large Molecules InChI – the worldwide chemical structure identifier standard InChI Overview, Publication InChI and the Islands (video) Content type, Video InChI As a Research Data Management Tool Data Management, Publication InChI extension for mixture composition 01/07/16 IUPAC Project, InChI Development, Mixtures (MInChI) InChI extension for nanomaterials 05/12/23 IUPAC Project, InChI Development, InChI Extensions, Nanomaterials InChI for inorganics 10/09/19 Blogs, Cheminformatics, InChI Development, InChI Overview, Organometallics InChI for Nanomaterials 22/03/21 Nanomaterials, Slide Deck, Video https://www.inchi-trust.org/wp/wp-content/uploads/2022/12/Day_1_Iseult_Lynch_-_NInChI_presetnation-22_March_2021-2.pptx InChI in the wild: an assessment of InChIKey searching in Google 11/02/13 InChI Applications, InChI Key, Publication, Resolvers, Search InChI Infographic InChI Overview, Poster https://www.inchi-trust.org/wp/wp-content/uploads/2018/11/HR_A55856_InChi-trust_infographic.pdf InchI Isotopologue and Isotopomer Proposal 30/09/19 Cheminformatics, InChI Development, InChI Overview, Isotopologues, Poster, Slide Deck InChI Markush and Variability 22/03/21 Markush, Organic https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/Day_1_Markush_and_variability_JMG.pdf InChI OER poster presented at ACS CERM Jun 2019 Poster, Slide Deck https://www.inchi-trust.org/wp/wp-content/uploads/2019/06/2019CERM_InChIOER_Poster.ppt InChI Open Education Resource 29/10/18 Publication InChI Requirements for Representation of Markush Structures 01/03/10 IUPAC Project, Markush InChI Requirements for Representation of Organometallic and Coordination Compound Structures 01/11/10 IUPAC Project, InChI Development, Organometallics InChI Requirements for Representation of Organometallic and Coordination Compound Structures 01/11/10 IUPAC Project, Inorganic InChI Requirements for Representation of Polymers 01/03/10 IUPAC Project, InChI Development, Polymer InChI Student Worksheet (Undergraduate) Classroom Material, InChI Overview, Organic https://www.inchi-trust.org/wp/wp-content/uploads/2019/03/Inchi-worksheets-and-answers.doc InChI Trust Web Demo 14/10/23 Cheminformatics, Molecular Editor InChI, the IUPAC International Chemical Identifier 13/05/15 InChI Applications, InChI Overview, Publication InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance Cheminformatics, Drug Design, Publication InChI-Trust YouTube Channel InChI Overview, Video InChI: a user’s perspective InChI Overview, Publication InChI: connecting and navigating chemistry 13/12/12 Data Management, Database Applications, Publication, Search, Semantic Web InChI: Measuring the Molecules 16/07/20 InChI Applications, InChI Overview, Video InChIKey collision resistance: an experimental testing 20/12/12 InChI Key, Publication InChILayersExplorer – A Spreadsheet to teach and learn the structure of an InChI Cheminformatics, Classroom Material, InChI Overview, Spreadsheet https://www.inchi-trust.org/wp/wp-content/uploads/2019/07/InChILayersExplorer_colors.xlsx InChIs and Registry Numbers InChI Overview, Search InChI’ng forward: Community Engagement in IUPAC’s Digital Chemical identifier 01/01/18 IUPAC Project, InChI Applications, Publication International Chemical Identifier for Reactions (RInChI) 22/03/13 Content type, Publication International chemical identifier for reactions (RInChI) Publication, Reactions International chemical identifier for reactions (RInChI) 24/10/13 Publication, Reactions International Chemical Identifier for Reactions (RInChI) 21/03/18 Reactions, Slide Deck https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/StructurePendium.pdf Introduction to the International Chemical Identifier (for Organic Chemistry Undergraduates) 22/08/19 Classroom Material, Organic https://www.inchi-trust.org/wp/wp-content/uploads/2019/08/InChI_UndergradIntroductionWalkerAug2019.doc isoenum – a python package to enumerate isotopically resolved InChI Isotopologues, Metabolomics, Software Isotope Enumerator Web GUI (isoenum-webgui) 14/08/19 Isotopologues, Metabolomics, Software IUPAC Name2PubChem Cheminformatics, Classroom Material, Semantic Web, Spreadsheet, Video IUPAC and the InChI Trust Agree Upon Conditions for Collaboration InChI Development, Publication IUPAC InChI (Video) at Google Tech Talks (2006) 02/11/06 InChI Development, InChI Overview, Video IUPAC InChI/InChIKey Project Joins Microsoft BioIT Alliance Publication IUPAC International Chemical Identifier (FairSharing.org) 15/02/19 InChI Development IUPAC STANDARDS ONLINE 19/06/17 Video Many InChIs and quite some feat 17/06/15 InChI Development, InChI Overview, Search Matlab InChIKey Scripts Cheminformatics, Data Extraction, Data Management, Matlab Mixtures as first class citizens in the realms of informatics 10/02/21 Cheminformatics, Mixtures (MInChI), Video Mixtures InChI: A story of how stadards drive upstream products Cheminformatics, Mixtures (MInChI), Video Mixtures: Informatics for formulations and consumer products 03/11/20 Cheminformatics, Mixtures (MInChI), Video MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy 16/07/13 Cheminformatics, Data Management, Database Applications, Publication, Software MolView 03/12/15 Cheminformatics, Molecular Editor, Organic, Video NCI CADD Tautomerizer Cheminformatics, IUPAC Project, Software, Tautomers Nomenclature and Associated Terminology for Inorganic Nanoscale Particles 15/11/19 IUPAC Project, Nanomaterials On InChI and Evaluating the Quality of Cross-reference Links 17/04/14 Cheminformatics, Data Management, Publication, Software Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on 14/10/11 Cheminformatics, Data Management, FAIR Data, ODOSOS, Publication, Search, Software, Toolkits Progress towards “Large Molecule” support with InChI 22/03/21 Cheminformatics, Large Molecules, Video https://www.inchi-trust.org/wp/wp-content/uploads/2022/12/Day_1_bolton_NIH_InChI_Workshop_2021Mar.pdf Pub Chem Chemical Structure Sketcher 17/12/09 Cheminformatics, Classroom Material, Molecular Editor PubChem chemical structure standardization 10/08/18 Cheminformatics, Content type, Data Extraction, Data Management, InChI Applications, InChI Key, Publication, Search, Software, Toolkits PubChem: Advancing chemical information through InChI Cheminformatics, Data Extraction, Data Management, FAIR Data, InChI Applications, InChI Development, Miscellaneous, ODOSOS, Resolvers, Video https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/ACS-CINF-InChI-Fall-2022-Bolton-1-1.pdf QRInChI: InChI QR code generator Data Management, QR Codes QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors Cheminformatics, InChI Applications, Organometallics, Publication, Search, toxicology QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors 18/11/08 Cheminformatics, Publication RDKit InChI Calculation with Jupyter Notebook 29/07/19 Cheminformatics, Classroom Material, Python, Software, Toolkits Redesign of Handling of Tautomerism for InChI V2 01/08/12 Database Applications, IUPAC Project, InChI Development, Tautomers Representation of chemical structures Cheminformatics, Publication RInChI – What is next? 22/03/21 Reactions, Slide Deck, Video https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/Day_1_Gerd_Blanke-2021-03-22_RInChI_what_is_next.pptx, https://cactus.nci.nih.gov/presentations/NIHInChI_2021-03/Day_1_Blanke_2021-03-22_RInChI_what_is_next.pdf Seminal InChI Publications 11/01/16 InChI Overview, Publication Simplified molecular input-line entry system and International Chemical Identifier in the QSAR analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors Drug Discovery, Publication Solving the Issues in Standardisation of Stereochemical Representations 21/11/17 Cheminformatics, Stereochemistry, Toolkits, Video Standard InChI Defined 17/01/09 Academic Material, Cheminformatics, Content type Status of the InChI algorithm and InChI trust 01/05/12 Academic Material, Cheminformatics, Content type, Publication Status of the IUPAC InChI Chemical Structure Standard – Today and the Future. Poster, Mainz 2018 InChI Overview, Poster https://www.inchi-trust.org/wp/wp-content/uploads/2018/11/Mainz-poster-final-11-18.pdf Tautomer Database: A Comprehensive Resource for Tautomerism Analyses 10/03/20 Data Management, Database Applications, Publication, Tautomers Tautomer Identification and Tautomer Structure Generation Based on the InChI Code 29/06/10 Publication, Tautomers Tautomerism in large databases Cheminformatics, Data Management, Publication, Tautomers Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation 16/10/15 Cheminformatics, Drug Design, Drug Discovery, Publication, Tautomers Tautomers in InChI 22/03/21 Cheminformatics, Slide Deck, Tautomers, Video https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/Day_1_Nicklaus_Tautomerism_2021-03-21A.pdf The Chemical Translation Servicea web-based tool to improve standardization of metabolomic report Database Applications, Metabolomics, Publication, Semantic Web, Toolkits The Future of Machine Interpretation of Chemical Structures Content type, Publication The InChI Code 12/04/20 InChI Overview, Publication The InChI Team presented with the 2014 Chemical Structure Association (CSA) Trust Mike Lynch Award 01/01/14 Content type https://www.degruyter.com/downloadpdf/j/ci.2014.36.issue-5/ci-2014-0514/ci-2014-0514.pdf The IUPAC International Chemical Identifier (InChI) 01/09/09 InChI Overview, Publication The IUPAC International Chemical Identifier: InChl A New Standard for Molecular Informatics 01/09/09 InChI Overview, Publication https://www.degruyter.com/downloadpdf/j/ci.2006.28.issue-6/ci.2006.28.6.12/ci.2006.28.6.12.pdf The RInChI Project 22/03/13 Reactions, Toolkits The Semantic Chemical Web: GoogleInChI and other Mashups Search, Semantic Web The Status of the InChI Project – 8/25/2011 InChI Overview, Slide Deck https://www.inchi-trust.org/wp/wp-content/uploads/2018/07/nci-8-11.pdf The Status of the International Chemical Identifier standard-InChI 6/1/2014 InChI Overview, Slide Deck https://www.inchi-trust.org/wp/wp-content/uploads/2018/07/AMS-5-14.pdf The Status of the IUPAC InChI Chemical Structure Standard – Today and the Future InChI Overview, Slide Deck https://www.inchi-trust.org/wp/wp-content/uploads/2018/07/sao-paulo-7-17.pdf Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2 23/03/20 Publication, Tautomers Towards a Universal SMILES representation – A standard method to generate canonical SMILES based on the InChI 18/09/12 Cheminformatics, InChI Overview UniChem: a unified chemical structure cross-referencing and identifier tracking system 14/01/13 Cheminformatics, Data Management, Database Applications, FAIR Data, Publication, Semantic Web UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers Database Applications, InChI Extensions, Publication Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence AI/ML, Metabolomics, Scientific Applications Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances Cheminformatics, Publication Using MolView.org to check your structures in ogranic chemistry 01/12/15 Classroom Material, Molecular Editor, Organic, Video What on the Earth is InChI? – IUPAC 100 Stories InChI Overview, Video Why is Isotopic Labeling Useful in Metabolomics? 24/06/19 Academic Material, Cheminformatics, Content type, Isotopologues, Slide Deck https://www.inchi-trust.org/wp/wp-content/uploads/2022/11/2019-06-24_Metabolomics_2019_workshop_intro_v3.pptx WorldFAIR Chemistry – 2. Training Cookbook: Digital recipes for managing chemical data 01/11/22 Cheminformatics, FAIR Data, IUPAC Project yaInChI: Modified InChI string scheme for line notation of chemical structures 02/04/12 InChI Applications, Publication