#iupac — Public Fediverse posts

new blog post: "One Million IUPAC names #5: a new approach and 400k names" https://doi.org/10.59350/gqtbx-jta57 #openaccess #iupac #cheminformatics #blueObelisk

"Europe PMC, however, also provides the JATS XML files as download on their FTP site. Already that august 2025 I had a prototype and knew it would change the game. These gzipped XML files are about 150 to 250 MB. Unzipped, about 1 GB each."

Replies to this post show up in the blog.

OPSIN 2.9.0 has been released: https://chembl.blogspot.com/2026/03/opsin-v290-released.html

OPSIN is an IUPAC name parser that returns SMILES

"The release notes describe a mixture of minor bug fixes and improvements:"

#smiles #chemistry #iupac #cheminformatics #openscience

Taking part at the Global Women’s Breakfast 🎉 Many Voices, One Science. Our local theme is to hold space for new opportunities 🎈

https://iupac.org/gwb/

#GWB #GlWoBr #IUPAC

Maybe chemical adulthood begins when you realize nomenclature is really important. Anyway, IUPAC is seeking feedback on draft refinements of how polymerization reactions are named. The draft is here
https://iupac.org/wp-content/uploads/2025/08/PAC-REC-2025-0490.R1_PR20250813.pdf
And feedback can be submitted here

https://www.cognitoforms.com/IUPAC1/IUPACProvisionalRecommendationsFeedback
#chemistry #nomenclature #IUPAC #polymer

new blog: "One Million IUPAC names #4: a lot is happening" https://chem-bla-ics.linkedchemistry.info/2025/08/09/one-million-iupac-names-4.html

"A lot is happening. If you have been following this project more closesly, you may have already seen some interesting updates, but I will post it here too."

replies to this post become blog comments.

#iupac #chemistry #openscience #chembl #beilstein

Fwd: "Unleashing 4 million IUPAC names into the wild" https://chembl.blogspot.com/2025/08/unleashing-4-million-iupac-names-into.html

"In support of Egon Willighagen's 'One Million IUPAC Names' project, we have just released more than 4 million IUPAC names text-mined from patents. Here are the details as listed on Zenodo:"

#cheminformatics #chemistry #iupac #openscience

Congratulations to Stefan Grimme on receiving the Chemistry Europe Award! 🏅

He was honored at the Opening Ceremony of the IUPAC Conference in Kuala Lumpur for his groundbreaking contributions to theoretical and computational chemistry. The award was presented by Jan-Willem Toering (pictured left), Chemistry Europe Council Member and CEO of the KNCV.

https://www.chemistryviews.org/stefan-grimme-awarded-the-2025-chemistry-europe-award/

#chemistry #chemistryviews #chemviews #iupac #chemistryeurope #iupac2025 #kncv

new: 'One Million IUPAC names #3: the 200 thousand milestone and 1 million IUPAC names" https://doi.org/10.59350/6f7he-kxt56 https://chem-bla-ics.linkedchemistry.info/2025/06/09/one-million-iupac-names.html

"I could not find the time earlier to report (reason), but three weeks ago we passed the fourth milestone release of the CCZero IUPAC names found in literature collection. This release contains 200026 IUPAC names, 168702 unique names, reflecting 116207 unique InChIKeys."

replies to this post become blog comments.

#chemistry #iupac #openscience

more literature on IUPAC name generation on this Scholia page: https://scholia.toolforge.org/topic/Q110408287

#iupac #chemistry

So...

Is it real, that the International Union for Pure and Applied Chemistry is asking $199 for a book that contains the correct terminology for analytical chemistry???

WTF?!

https://books.rsc.org/books/edited-volume/2059/Compendium-of-Terminology-in-Analytical-Chemistry

#chemistry #iupac #science #payWall

hi #chemsky and #Fediverse, one has to have some goals, right? We think so too: we are going to collect 10M parsable and unique #IUPAC names as a unique CCZero dataset https://github.com/BlueObelisk/iupac-names/issues

#openscience #chemistry

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

interesting progress: "STOUT V2.0: SMILES to IUPAC name conversion using transformer models" https://doi.org/10.1186/s13321-024-00941-x

"The model was trained on a dataset of nearly 1 billion SMILES and corresponding IUPAC names, generated using OpenEye's Lexichem software. This new version achieves very high accuracy on test and benchmark datasets, demonstrating improved capability in producing longer IUPAC names with fewer errors overall."

#chemistry #cheminformatics #iupac

When you buy used books, sometimes you learn about the copy’s history by markings on the inside. Here is one I received yesterday.

#usedbooks #IUPAC #terminology

📣 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/

Version 1.07 of the InChI chemical identifier standard was approved by #IUPAC and the #InChI_Trust and includes: rebuilt development and testing pipeline, better supporting maintenance and extension of the standard.

The @BeilsteinInstitut gladly supports this work!

More info: https://www.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

How to Share And Reuse Chemical Data?
@IUPAC launched interactive guide for digital chemical data - The FAIR Chemistry Cookbook

https://www.chemistryviews.org/how-to-share-and-reuse-chemical-data/

#chemistry #chemistryviews #chemviews #chemiverse #fairdata #iupac

I would be very happy if the international scientific language wasn't a 100% English, especially when we have symbols that come from other languages. I mean, we should probably also call mercury "hydrargum", it is a lot cooler.

#chemistry #nomenclature #science #iupac

In your native tongue, which of the below options is closest to how you call the element with the symbol 'K'?

Boosts are appreciated for increased coverage.

#Chemistry #Science #IUPAC

how is it that in this, the year of our Lavoisier 281, that amide can still refer to two different functional groups? surely #IUPAC has a recommendation I am missing? #chemistry #nomenclature

My school has imposed a clause that says they are happy to pay for PD opportunities but the cost is only covered if you stay on for 6 terms. If you leave the job within that time you have to pay it back. I can understand that, but our school has 5 teaching blocks a year called 1a, 1b, 1c, 1d, 1e. So far no one has confirmed what a term is... I just got the #IUPAC conference #ICCE in Pattaya, Thailand OK'd and plan on staying in my job for 2 years, but it could impact future PD decisions. #Teaching #ChemistryTeacher #IBChemistry @edutooter

Experiences from building the young program for IUPAC|CHAINS 2023:
A reflection by young chemists for young chemists

https://doi.org/10.1002/chemv.202400002

#chemistry #chemistryviews #chemviews #iycn #iupac #youngchemists

updated #python script: IUPAC name to InChI (and InChIKey): https://colab.research.google.com/drive/1bjKrt7Ay5_wv-Ymnnc5hTYsYNfDeQh8p?usp=sharing #chemistry #iupac #cdk (ht @cthoyt for continued #pybacting development!)

IUPAC|CHAINS 2023: Insights from the World Chemistry Congress:
Research, superpowers, beyond the silicon age, AI, stopping misinformation, Cohen’s hammer, equity, networking, and more

https://bit.ly/3qSLaSp

#chemistry #chemistryviews #chemviews #iupac #iupac2023 #thehague #kncv #gdch #chemistryeuropeaward #chemistryeurope

The last day of #IUPACCHAINS2023 has arrived. Looking forward to the final program points including the Meet and Greet with Timothy Caulfield, the talks by Kevin Neumann and Chad Mirkin as well as the closing ceremony. #Chemistry #ChemiVerse #IUPAC

Great plenary this morning and now in the world chemistry leadership meeting #iupacchains2033 #Sustainability #sustainablechemistry Then onto #iupac council this afternoon, where I will be leading the Canadian delegation 🇨🇦