#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