Sonja Herres-Pawlis#inchi #cheminformatics #faird...
#inchi #cheminformatics #fairdata #iupac #openscience #chemicaldata #standards | Sonja Herres-Pawlis
Two weeks ago, we had the pleasure of hosting the Technical InChI Meeting (March 25–26), bringing together contributors from across the global InChI community - both in person and online. Over two intensive days, discussions focused on one central theme: how to evolve InChI as a robust, future-proof standard while maintaining trust, usability, and scientific rigor. Key outcomes and directions: 🔹 Beta release of Molecular Inorganics InChI A major milestone: the current version for molecular inorganics was approved as a beta release. This marks the most significant extension of the InChI standard in years, expanding coverage into new areas of chemical space. The beta release will undergo at least four months of broad community testing, aligned with IUPAC provisional recommendation procedures. 🔹 Testing, infrastructure, and community engagement The beta phase will actively involve: - major chemoinformatics platforms, - working group members and external testers, and broader community feedback via defined channels. Please have a look here: https://lnkd.in/eTP4xQzh (and choose “latest with Molecular Inorganics”) 🔹 Priorities for upcoming development Current focus areas include: - inorganic stereochemistry - advanced organic stereochemistry (MDL enhanced stereochemistry, atropisomers) - mixtures and reactions (with strong demand and existing IUPAC groundwork) - continued work on polymers, 🔹 FAIR cheminformatics and standards in practice Discussions on day two highlighted the broader context: How can chemical representations and standards like InChI support FAIR data principles, reduce ambiguity, and bridge the gap between academic definitions and industrial practice? Beyond the technical details, one message was clear: +++InChI is not just a format—it is a community effort.+++ With the beta release now underway, we invite the community to engage, test, and contribute to shaping the next generation of the standard. 📩 If you are interested in testing or contributing, feel free to reach out or follow upcoming updates. All these developments are only possible by the ongoing support of the InChI and the InChI Trust, NFDI4Chem, the VolkswagenStiftung and the Beilstein-Institut. #InChI #Cheminformatics #FAIRData #IUPAC #OpenScience #ChemicalData #Standards Thank you for participation to Gerd Blanke, Ian Bruno, Ray Boucher, Jonathan Goodman, Anne Nijs, Steffen Pauly, Wendy Patterson , Ulrich Schatzschneider, Andrei Erin, Christoph Müller, Felix Bänsch, Markus Nietfeld, Richard Hartshorn, Thomas Doerner, Leah McEwen, Jan Brammer, Djordje Baljozovic, Jochen Ortmeyer, Evan Bolton
Egon Willigh☮gen 🟥
Andrew Dalke
Egon Willighagen
ICCS
Blue Obelisk
