Dennis Svatunek

@CorinWagen Yeah that's a weird one. You already got numpy imported and genfromtxt would do everything you need and yet every LLM wants to add pandas.

business idea: a code-focused LLM finetuned not to use Pandas in every single script. we're iterating over a file, why do we need to import Pandas for that??

@olexandr Classic paper launch. Here even official sellers of the Founders Edition didn't even bother to list them in their store.

Hey tweeps, anyone *actually* seen RTX 5090 GPU to be sold in the wild? Seems permanent oos everywhere;(

🎓 @YIA_chemistry Thesis and Internship Fair on 28.11.2024! 📍TU Wien, BA auditorium (2nd floor) 🕒15:30-18:00 Network with young researchers and find exciting projects for internships and final theses. 🚀 Don't miss out! #ThesisFair #Networking #tuwien #chemistry_tuw

Hey compchem friends. Any tool that can produce coordinates from SMILES with good cis/trans stereocontrol? Example: C1/C=C/CCCCC1 Both RdKit (ETKDGv3) and OBabel fail...

Transforming Aryl-Tetrazines into Bioorthogonal Scissors for Systematic Cleavage of trans-Cyclooctenes (Hannes Mikula and co-workers) @MikulaLab @tu_wien #openaccess onlinelibrary.wiley.com/doi/10.1002/an…

@AriWagen @ruben_laplaza @CorinWagen Oh wow, that's super nice. Really like your platform. I will have to test it more. Currently we are mostly working with ORCA.

@Click_Chemist @ruben_laplaza @CorinWagen You can upload and view files without logging in or saving anything at labs.rowansci.com/editor. If you need a separate view/have thoughts for a useful utility, I’d be happy to consider standing that up if it’s fast. What file formats are you working with?

A question to the compchem people: why do we not have web based output file viewers yet? Cross compatible, no installation needed, perfect for teaching.

@grynova_CCC That looks super interesting. Definitely some nice features.

@Click_Chemist molstar.org/viewer/ although haven’t used it much

@ruben_laplaza @CorinWagen @AriWagen It seems like a very nice viewer/tool but afaik it only works for their data. Also uploading files could be a problem if structures are confidential. I'm playing around with full local processing and it seems to work quite well using Wasm.

@Click_Chemist Maybe Rowan? @CorinWagen @AriWagen is it possible to use rowan purely as a visualization tool for other outputs (i.e. not using credits?)

@Dr_GHill @MolecularXtal One of the ways to get people to cite these is making it really easy to do so. ORCA 6 has the right idea with giving you DOI and even bibtex for the methods you actually used in the calculation.

This goes for methods and basis sets in electronic structure theory too, far too often missed.

Incredibly delighted and grateful that our paper in Monatshefte für Chemie - Chemical Monthly has been selected for the Best Paper Award 2024 by Springer! 🤩🧪🥳 Thanks @AT_ChemSociety @springer and @Click_Chemist @MikulaLab 💪🏼 Check out the paper: lnkd.in/dzW5UM-p

A 5-year position as data steward/research engineer of the chemistry departments of @psl_univ is available (more info about the position & the application process below). Deadline: December 1st. Retweets are appreciated! #chempostdoc

@BagPhos I could make a "declined invitations" section that is about 20 pages long if I put 50 invitations per page.

I found a good use for spam conference emails... Cut and paste into your Year-end review to show how you've evolved into a position of global expertise

If your 'max 3000 symbols' field counts EOL as two symbols you are doing it wrong and you are wasting users' time.

If each takes just a second to delete, with some thousands of those emails a year you are starting to spend an hour just deleting that spam.

It's getting ridiculous. For the past years I got maybe one scam conference/journal request per day but I'm now at 5-10 while I already have hundreds of blocked senders. Who are the people falling for these? Can we stop them somehow?

@BenSPilgrim @J_A_C_S @ChemistryUoN @Mrb_Black @09Soumalya @steppphhhen That's an amazing concept. Congrats.

Proud #newPI moment to share the first @J_A_C_S paper from my independent group @ChemistryUoN on structural transformations of Pd metal-organic cages with work done by group members @Mrb_Black and @09Soumalya and help from @steppphhhen pubs.acs.org/doi/10.1021/ja…

It's 2024 and that is what some airports consider adequate infrastructure. 6 plugs in the floor with no seating nearby for a gate with 180 passengers. @bhx_official that's worse than your security and that one is absolutely terrible.

@Fred_A_Perras @Nature The fact that they include an D-alanine and L-alanine coordinate file tells you everything you need to know. Here's an overlay of their D-alanine (which for some reason has a fluorine atom included?) and their L-alanine (mirrored). Should be the same, it's clearly not.

@SchleifTim but might also be a "cartoon chemical supplies brooch pin cute science alloy breastpin lapel pin badge clothing bag backpack ha jacket charm gift girls"

@SchleifTim I think it's a "Chemistry Lab Enamel Anime Anime Pin Custom Brooches For Bag Clothes Lapel Pin Science Experiment Badge Element Molecular Structure Jewelry"