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 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.
📣 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
@schymane just to make this clear, you're talking about this paper, right? https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00847-8
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.
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 !
ha, I managed to convert a CXSMILES in @wikidata via the MDL V2000 molfile and the #inchi webtool into an #InChI (!B) and InChIKey :) https://www.wikidata.org/wiki/Q66421202#P117
Beilstein-Institut
NFDI4Chem
The FAIR Elephant
Data Literacy Alliance - DALIA
Egon Willighagen
Sonja Herres-Pawlis