#iupac — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #iupac, aggregated by home.social.
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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.
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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.
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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.
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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.
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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.
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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:"
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Taking part at the Global Women’s Breakfast 🎉 Many Voices, One Science. Our local theme is to hold space for new opportunities 🎈
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The #dalton (symbol: Da), or #unifiedAtomicMassUnit (symbol: u), is a unit of mass defined as 1/12 of the mass of an #unbound neutral atom of #carbon12 in its nuclear and electronic #groundState and #atRest. It is a #nonSIUnitAcceptedForUseWithSI. The word "unified" emphasizes that the definition was accepted by both #IUPAP and #IUPAC. The #atomicMassConstant, denoted mu, is an atomic-scale reference mass, defined identically, but it is not a unit of mass.
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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 herehttps://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.
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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.
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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.
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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.
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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.
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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:"
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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
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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
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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
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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
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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
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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.
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more literature on IUPAC name generation on this Scholia page: https://scholia.toolforge.org/topic/Q110408287
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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
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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
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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
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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."
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When you buy used books, sometimes you learn about the copy’s history by markings on the inside. Here is one I received yesterday.
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📣 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!
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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!
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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
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How to Share And Reuse Chemical Data?
@IUPAC launched interactive guide for digital chemical data - The FAIR Chemistry Cookbookhttps://www.chemistryviews.org/how-to-share-and-reuse-chemical-data/
#chemistry #chemistryviews #chemviews #chemiverse #fairdata #iupac
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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.
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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.
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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
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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
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Experiences from building the young program for IUPAC|CHAINS 2023:
A reflection by young chemists for young chemistshttps://doi.org/10.1002/chemv.202400002
#chemistry #chemistryviews #chemviews #iycn #iupac #youngchemists
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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!)
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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#chemistry #chemistryviews #chemviews #iupac #iupac2023 #thehague #kncv #gdch #chemistryeuropeaward #chemistryeurope
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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
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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 🇨🇦
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A #macrophotography #photo of a #quartz #crystal and the #rock matrix it started to grow on. Projections and partial #terminations, as well as rock #inclusions give character and color to the otherwise milky #translucence or #transparent #color of pure #silicondioxide #SiO2.
It’s #interesting (to 🦊 Fox, the #photographer) that SiO2 is a clear analog of #carbondioxide #CO2. #Silicon and #carbon are both in the same #Group on the #PeriodicTable (#IUPAC #Group14 to physicists, #GroupIV). But on the #Earth, SiO2 #crystallizes. Under what #conditions does CO2 crystallize? What do CO2 crystals that have grown over #geologictime look like?
Sometimes 🦊 wonders odd things.
https://heronfox.pixels.com/featured/quartz-crystal-specimen-3-heron-and-fox.html -
A #macrophotography #photo of a #quartz #crystal and the #rock matrix it started to grow on. Projections and partial #terminations, as well as rock #inclusions give character and color to the otherwise milky #translucence or #transparent #color of pure #silicondioxide #SiO2.
It’s #interesting (to 🦊 Fox, the #photographer) that SiO2 is a clear analog of #carbondioxide #CO2. #Silicon and #carbon are both in the same #Group on the #PeriodicTable (#IUPAC #Group14 to physicists, #GroupIV). But on the #Earth, SiO2 #crystallizes. Under what #conditions does CO2 crystallize? What do CO2 crystals that have grown over #geologictime look like?
Sometimes 🦊 wonders odd things.
https://heronfox.pixels.com/featured/quartz-crystal-specimen-3-heron-and-fox.html -
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#chemistry #chemistryviews #chemviews #iupac #iupac2023 #thehague #kncv #gdch #chemistryeuropeaward #chemistryeurope
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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#chemistry #chemistryviews #chemviews #iupac #iupac2023 #thehague #kncv #gdch #chemistryeuropeaward #chemistryeurope
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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#chemistry #chemistryviews #chemviews #iupac #iupac2023 #thehague #kncv #gdch #chemistryeuropeaward #chemistryeurope
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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#chemistry #chemistryviews #chemviews #iupac #iupac2023 #thehague #kncv #gdch #chemistryeuropeaward #chemistryeurope
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#iupac #iupacchains2023 having a wonderful time at the General Assembly and IUPAC Chains congress in The Hague #chemistry #sciencediplomacy #youngprofessionals
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Just finished the winter meeting of the #IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation, in Paris and remote.
See new website =
https://iupac.aeris-data.fr/en/home/More evaluation datasheets coming...
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Just finished the winter meeting of the #IUPAC atmospheric task group, in Paris and remote.
See new website =
https://iupac.aeris-data.fr/en/home/ -
🥇We are looking forward to the presentation of the Inaugural @ChemEurope
Award to Bert Weckhuysenat, Utrecht University, the opening of @IUPAC2023If you are in The Hague: ⏰Today 16:00 - 18:30
Or read an interview with Bert Weckhuysen: https://www.chemistryviews.org/enjoy-being-like-a-detective/
#chemistry #chemistryviews #chemiverse #chemistryeurope #chemistryaward #iupac #iupac2023