Mastodawn

New developments in the #InChI, please check out here: www.linkedin.com/feed/update/... #molecularstandards #FAIRdata @[email protected] Thank you to @nfdi4chem.de @[email protected] and @[email protected] for support!

#inchi #cheminformatics #molec...

#inchi #cheminformatics #molecularinformatics #inorganicchemistry #digitalchemistry #fairdata #openscience #chemicaldata #iupac | Sonja Herres-Pawlis

🎆***Advancing the Future of Chemical Identifiers: Technical InChI Meeting on Molecular Inorganics and Stereochemistry*** 🎆 On 1–2 June 2026, experts from academia, industry, software development, and the InChI and the InChI Trust gathered at RWTH Aachen University for the Technical InChI Meeting on Molecular Inorganics and Stereochemistry. The meeting brought together participants from Europe, North America, and New Zealand to advance one of the most challenging frontiers in chemical representation: the reliable encoding of molecular inorganic compounds and their stereochemistry within the InChI framework. Key outcomes included: • Finalization efforts for the beta release of the Molecular Inorganics bond-handling implementation, including agreement on core drawing and bond-disconnection rules. • Resolution of several long-standing edge cases involving organometallic and coordination compounds, such as ferrocenes, Zeise’s salt, metal hydrides, and multinuclear systems. • Significant progress toward a stereochemical framework for molecular inorganics, including discussions on 2.5D representations, spherical coordination systems, hapticity, and enhanced stereochemistry layers. • Acceptance of proposals for enhanced stereochemical encoding, including extensions for double-bond stereochemistry and improved handling of stereochemical uncertainty. • Strategic discussions on future InChI development, specification processes, testing requirements, and preparations for upcoming releases. The meeting also highlighted the growing ecosystem of tools supporting InChI development, including prototype visualization and interpretation software designed to improve transparency and usability for the wider chemistry community. The outcomes of these discussions will contribute directly to the next generation of InChI capabilities and support the accurate digital representation of increasingly complex chemical structures. Test it here: https://lnkd.in/eTP4xQzh Many thanks to all participants for their expertise, constructive discussions, and continued commitment to advancing global chemical informatics (Djordje Baljozovic, Felix Bänsch , Nauman Ullah Khan , Jan Brammer, Markus Nietfeld, Ulrich Schatzschneider, Christoph Müller, Gerd Blanke, Richard Hartshorn, Jonathan Goodman , Andrey Erin). Furthermore, our acknowledgements for financial support go to the VolkswagenStiftung , the Beilstein-Institut and NFDI4Chem !! #InChI #Cheminformatics #MolecularInformatics #InorganicChemistry #DigitalChemistry #FAIRData #OpenScience #ChemicalData #IUPAC

Beilstein-Institut Nov 26, 2025

Yesterday, we were very happy to host the November meeting of the InChI developer team at the Beilstein-Institut. Many thanks to the Aachen side of the InChI team for coming to Frankfurt!

Find out more about our #BeilsteinCheminfoLabs projects where we are supporting InChI and other open source projects ➡️ https://www.beilstein-institut.de/en/projects/cheminfo-labs/inchi/?M=y

#inchi #cheminformatics #chemistrystandards #iupacinchi

NFDI4Chem Oct 14, 2025

#WorldStandardsDaytoday
⠀
Our contribution:
- developing #ontologies for #chemistry,⠀
- helping on the development of the #INChI⠀
- provide a #terminology service⠀
- and we create MICHIs.
#NMR #MICHI is finished, now asking for feedback in the adoption of the U-Vis MICHI.⠀⠀
https://t1p.de/ljeii⠀

NFDI4Chem Aug 25, 2025

InChI is one of the most important identifiers in #chemistry – and identifiers are important for making chemical data machine-readable and thus FAIR.

It is therefore important to maintain and further develop this #identifier.

Read our report on the latest #InChI #meeting

https://www.nfdi4chem.de/shaping-the-future-of-inchi/

Shaping the Future of InChI - NFDI4Chem

Technical Meeting at RWTH Aachen, July 2025: tackling complex stereochemical representation in inorganics and polymers & other issues.

NFDI4Chem

The FAIR Elephant Aug 25, 2025

📣 News Digest RDM #NaturalScience Week 34, 2025!

Today with a must-watch recording for people working in #RDM by Till Biskup and more updates by @NFDI4Chem @nfdi4earth #eLabFTW @deltablot and @punch4nfdi. Enjoy reading!

https://thefairelephant.com/2025/08/25/news-digest-rdm-in-natural-science-week-34-2025/

#FAIRElephantNews #FAIRdata #InChI #DALIA #RDM #ResearchDataManagement

Data Literacy Alliance - DALIA Jul 31, 2025

Day 2 of the #InChI Technical Meeting @rwth in Aachen focused on inorganic stereochemistry & Polymer-InChI development. Thanks to VolkswagenStiftung, @NFDI4Chem and @BeilsteinInstitut for funding!
Next-gen cheminformatics is taking shape!
#OpenScience

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Egon Willighagen Jul 25, 2025

@schymane yes, I agree. I also filed a feature request to have the official test cases easily reused by other software. that should also provide #inchi examples

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Egon Willighagen Jul 24, 2025

@schymane just to make this clear, you're talking about this paper, right? https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00847-8

#inchi

InChI isotopologue and isotopomer specifications - Journal of Cheminformatics

Abstract This work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically-resolved chemical entities at varying levels of ambiguity in isotope location. This extension includes an improved interpretation of the current isotopic layer within the InChI standard and a new isotopologue layer specification for representing chemical intensities with ambiguous isotope localization. Both improvements support the unique isotopically-resolved chemical identification of features detected and measured in analytical instrumentation, specifically nuclear magnetic resonance and mass spectrometry. Scientific contribution This new extension to the InChI standard would enable improved annotation of analytical datasets characterizing chemical entities, supporting the FAIR (Findable, Accessible, Interoperable, and Reusable) guiding principles of data stewardship for chemical datasets, ultimately promoting Open Science in chemistry.

BioMed Central

Sonja Herres-Pawlis Jul 23, 2025

Day 2 of the #InChI Technical Meeting @rwth.bsky.social in Aachen focused on inorganic stereochemistry & Polymer-InChI development. Thanks to @volkswagenstiftung.de @nfdi4chem.de and @beilsteininstitut.hessen.social.ap.brid.gy for funding! Next-gen cheminformatics is taking shape! #OpenScience

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Egon Willighagen Jul 23, 2025

I am really enjoying the #InChI meeting :) https://bsky.app/profile/herreslab.bsky.social/post/3lulfokkjbc2q

Sonja Herres-Pawlis (@herreslab.bsky.social)

Highly intense 1st day of our Technical InChI Meeting comes to an end - thank you so much for the productive energy by the people here and those joining online! And thanks for support by @volkswagenstiftung.de and @nfdi4chem.de ! The @inchi-trust.bsky.social advances #openscience !

Bluesky Social