#inchi — Public Fediverse posts

new blog: "Molecular Inorganics: SMILES, MDL molfile v3000, and InChIs" https://doi.org/10.59350/yhf27-fp921

"Both use the SMILES, but not all SMILES captures all the chemistry we need. And the InChI software needs an V3000 MDL Molfile. Thanks to John and other @cdk developers, there is good support for recent cheminformatics software, but I was not sure it had what I would need."

Replies to this post show up in the blog.

#chemistry #cheminformatics #inchi #openscience

I can do the same thing for polymers (here excluding the biopolymers): https://qlever.dev/wikidata/okph2M?exec=true

Again, with links to @Wikipedia and here, of course, using CXSMILES as preferred represenation

The question is, can this be used as input to create InChIs for these organometalics and polymers?

#chemistry #inchi #cheminformatics

I am at a technical InChI meeting, discussing about wonderful chemistry, such as organometalics. I am finding currently multiple organometalic compounds in @wikidata and @wikipedia: https://w.wiki/SgFB

What is your favorite organometalic compound in Wikipedia?

#chemistry #wikidata #wikipedia #inchi #cheminformatics

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

https://nfdi4chem.de/technical-inchi-meeting-on-molecular-inorganics-stereochemistry/

#Meeting

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...

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

#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⠀

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/

📣 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 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

@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

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

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

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

#cheminformatics #polymers

heading to the 2nd day of the Technical InChI Meeting in Aachen/Germany

#cheminformatics #inchi

okay, updated NanoJava to JUnit5 so that it now also compiles with Java21. I made a release. Time to update (py)Bacting and see if I can hack in nano #inchi calculation from the command line https://doi.org/10.5281/zenodo.16257589

* nanoJava update: check
* ERM database update: check (no nano InChI yet)
* #inchi fediwall: check -> https://egonw.github.io/INOSC/?tags=inchi&accounts=

heading tomorrow to the InChI Technical Exchange Meeting Summer 2025 in Aachen/DE

Looking forward to it, and particularly talking about the InChI for inorganics and trying that in @wikidata :) See https://doi.org/10.26434/chemrxiv-2025-53n0w

And also the nano InChI, see https://doi.org/10.3390/nano10122493

#nanoinformatics #cheminformatics #inchi #wikidata #chemistry

@BeilsteinInstitut So excited about this release! And here's our first article with #InChI #SMILES embedded

We streamline the discoverability of published research by incorporating machine-readable chemical information. This enables #FAIRdata - without extra effort from the authors, and of course, at no charge to authors or readers.

🔗 https://www.beilstein-journals.org/bjoc/news/LAFGBV6PT5ASC5R7JOKSEXOQYM?M=y

#InChI #openscience #PubChem

another speaker is confirmed:

- Prof dr Sonja Herres-Pawlis (RWTH Aachen University): “News from the InChI: making the InChI FAIR and including inorganics”

The CDK has had InChI support for many years and recently gained Reaction InChI support

https://cdk.github.io/nwo-openscience-2024/

#inchi #chemistry #cheminformatics #opensource

big new feature got merged into the main development branch today, the support for the reaction InChI, RInChI. The pull request is here: https://github.com/cdk/cdk/issues/1063

#chemistry #iupac #reaction #inchi #openscience #opensource

📢 We are hiring! Apply NOW as #Cheminformatician – InChI and become part of our team!

🔗 https://www.beilstein-institut.de/en/about-us/jobs?M=y

If you have experience developing tools for digital infrastructure in chemistry and want to contribute to an international project with the #InChI_Trust and the InChI community, we invite you to apply for this position.

Application deadline 📅 March 15, 2025
RTs appreciated!
#chemjobs #InChI #openscience #digitalchemistry #cheminformatics
#InChI_Trust

📢 We are hiring!
#Cheminformatician – InChI
🔗 https://www.beilstein-institut.de/en/about-us/jobs?M=y

-develop tools and #opensource software for digital infrastructure for chemistry
-directly contribute to an international project by working in conjunction with the #InChI_Trust
-contribute to the goals of the @BeilsteinInstitut , a long-standing non-profit organization

#chemjobs #InChI #openscience #digitalchemistry #cheminformatics

Summerbreak is over, the next Stammtisch is just around the corner. On September 27, Prof. Sonja Herres-Pawlis & Dr. Gerd Blanke will talk about updates from #InChI.

https://bit.ly/486Rgzt

#chemistry #researchdata #chemtoot

📣 Version 1.07 of the #InChI chemical identifier standard was approved by #IUPAC and the #InChI_Trust! It includes: rebuilt development and testing pipeline, better supporting maintenance and extension of the standard. We are glad to support this work!

https://inchi-trust.org/iupac-inchi-moves-to-github-to-support-sustainable-chemical-standards-development/

Fit For Future: InChI Standard Moves to GitHub

Enhances transparency, collaboration, and reliability, supports future expansions, and promotes broader adoption of the International Chemical Identifier for linking chemical information across web sources

https://www.chemistryviews.org/fit-for-future-inchi-standard-moves-to-github/

#chemistry #chemistryviews #chemviews #inchi #IUPAC #Research