Chemists working with complex molecular inorganics now have a powerful new tool at their fingertips!
The InChI Prototype for Molecular Inorganics, developed as IUPAC InChI project and guarded by the InChI and the InChI Trust, is now available as a web-based demo. This prototype expands the capabilities of the IUPAC International Chemical Identifier (InChI) to finally support inorganic and organometallic compounds, offering more accurate digital representation and improved interoperability.
💡 Why it matters:
✔️ Facilitates precise structure-based search and data sharing
✔️ Supports better integration with databases and cheminformatics tools
✔️ Advances open standards in chemical representation
🧪 Whether you’re a researcher, database developer, or part of the cheminformatics community, your feedback is essential to shape the next generation of InChI.
👉 Try the prototype here: https://iupac-inchi.github.io/InChI-Web-Demo/
Choose “v1.07.3 with molecular inorganics” in the right lower corner. When dealing with more complex structures and an experimental structure is present, it may be easier to use the cif file and convert it to the mol file. The webdemo is also able to generate the InChI from mol files.
In the structure editor, for donor atoms beyond N please change the “valence” (i.e. coordination number) of atoms accordingly by right-clicking on the corresponding atoms.
Please note that this is still a prototype and work in progress!
💬 We welcome your input and collaboration!
InChI Trust Meeting Berlin
This development was enabled by the InChI Trust and the huge engagement of Gerd Blanke and the Aachen InChI Team together with the Beilstein-Institut. Moreover, we thank for generous funding by the VolkswagenStiftung, NFDI4Chem and the Bundesministerium für Bildung und Forschung in form of the DALIA project.
On 8th april 2025, the InChI Board of Trustees met at the Wiley-Offices in Berlin to discuss the InChI advances and plan the next steps.
Richard Kidd, Ian Bruno, Wendy Patterson, Gerd Blanke, Steffen Pauly, Sonja Herres-Pawlis, Leah McEwen, Dawn George, Sharon George, Richard Hartshorn, Ray Boucher, Tamara Hughes, Timur Madzhidov, Jonathan Goodman, Evan Bolton.
