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macinchem.bsky.social
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📆 Abstract deadlines have been announced for the RSC-CICAG / @rscbmcs.bsky.social #AI in #Chemistry 2025! Submit here: hg3.co.uk/ai/abstracts... 📣 Oral Presentation Deadline - 00:00 (BST) 11/04/25 🎑 Poster Presentation Deadline - 00:00 (BST) 02/05/25 #CompChem #chemsky

submitted 1 day ago • 0 comments

Searching Sqlite databases from Vortex and Python. macinchem.org/2025/02/26/s... #cheminformatics

submitted 1 day ago • 0 comments

After a lot of behind the scenes work the Royal Society of Chemistry journals are now on Bluesky! Posting will commence soon! In the meantime, if you'd like to follow them: go.bsky.app/QAaTTZ3 #ChemSky 🧪 A feed for @chemicalscience.rsc.org content: bsky.app/profile/did:...

submitted 1 day ago • 2 comments

Now updated to include similarity searching

submitted 6 days ago • 0 comments

Abstract submission is now open for the 8th RSC-CICAG/BMCS Artificial Intelligence in Chemistry Meeting. macinchem.org/2025/02/21/8... #AIChem25

submitted 7 days ago • 0 comments

The new #RDKit blog post is a tutorial on highlighting atoms in molecular drawings. greglandrum.github.io/rdkit-blog/p...

submitted 7 days ago • 3 comments

Image duplication has been a powerful signal for detecting scientific fraud, but is irrelevant in many fields. I've been working a bit on finding new signals like it that work across fields. I've found one using LLMs that can predict retractions, weakly, for $1 per paper. 1/4

submitted 9 days ago • 2 comments

Don't forget to register for the SCI-RSC. Workshop on Computational Tools for #DrugDiscovery 2025, 8th April 2025, Leeds - Early bird registration closing soon!!! www.soci.org/events/fine-... #compchem #cheminformatics #chemsky @rsc.org

submitted 10 days ago • 0 comments

How to create a local copy of PubChem and run searches. macinchem.org/2025/02/17/s... #cheminformatics

submitted 11 days ago • 0 comments

Calling all @roysocchem.bsky.social members! Remember that you can sign up to 5 interest groups for no additional costs! So what are you waiting for? Come and join us at #RSC-CICAG to be involved with all the cutting edge activities of #compchem! www.rsc.org/membership-a... #chemsky

submitted 15 days ago • 0 comments

The FREE Hybrid Cambridge Cheminformatics Network Meetings are back! 19/02, 23/04, 03/09 & 12/11. Held on Zoom or in person at @ccdc.cam.ac.uk. Zoom registration for the 19th Feb: cam-ac-uk.zoom.us/meeting/regi... Details of future meetings can be found here: c-inf.net #compchem #chemsky

submitted 18 days ago • 0 comments

Mychem a chemoinformatics extension for MySQL macinchem.org/2025/02/09/m... #cheminformatics

submitted 19 days ago • 0 comments

The new #RDKit blog post is another tutorial. This time it's about some advanced substructure search functionality. greglandrum.github.io/rdkit-blog/p...

submitted 20 days ago • 1 comment

Calculating pKa using Rowan from Jupyter notebook. macinchem.org/2025/02/08/c... #compchem

submitted 20 days ago • 0 comments

The next Cambridge Cheminformatics Network meeting is on Feb 19th at CCDC macinchem.org/2025/02/07/c... #cheminfomatics

submitted 21 days ago • 0 comments

Looking at TabPFN with Polaris datasets macinchem.org/2025/02/06/l... #cheminformatics

submitted 22 days ago • 2 comments

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. macinchem.org/2025/01/31/t...

submitted 28 days ago • 0 comments

UKRI is increasing PhD stipends and improving student support www.ukri.org/news/ukri-is...

submitted 29 days ago • 0 comments

GROMACS has been updated macinchem.org/2025/01/29/g...

submitted 30 days ago • 0 comments

Early bird offer ends 25 February! www.soci.org/events/fine-... This workshop offers a unique opportunity for delegates to try out a range of software packages for themselves, with expert tuition in different aspects of pre-clinical drug discovery.

submitted 32 days ago • 0 comments

Prediction of Hydrogen-Bond-Acceptor Strength macinchem.org/2025/01/25/p...

submitted 34 days ago • 0 comments

BMCS conference on Conformational Design in Drug Discovery in Cambridge, UK on March 3, 2025. macinchem.org/2025/01/24/c...

submitted 35 days ago • 0 comments

The new #RDKit blog post is another tutorial. This time it's demonstrating the property interface that allows you to associate arbitrary properties to molecules, atoms, bonds, etc. greglandrum.github.io/rdkit-blog/p...

submitted 35 days ago • 2 comments

Machine Learning in Drug Discovery Resources page updated for 2025. github.com/PatWalters/r...

submitted 36 days ago • 5 comments

#cheminformatics #compchem #medchem

submitted 35 days ago • 0 comments

The CCDC is running a free workshop on how to access their (beautifully curated) databases using Python in March. Possibly of interest to #ChemEd people - lots of discussions recently about where we can meaningfully teach coding. #ChemSky #iTeachChem www.ccdc.cam.ac.uk/community/ev...

submitted 37 days ago • 1 comment

Robots queuing up to fail www.chemistryworld.com/opinion/robo...

submitted 41 days ago • 0 comments

Today's #RDKit blog post is a tutorial on editing molecules. greglandrum.github.io/rdkit-blog/p...

submitted 41 days ago • 4 comments

Alvascience Tools Now Fully Optimized for Apple Silicon macinchem.org/2025/01/15/a... #cheminformatics

submitted 44 days ago • 0 comments

Just published - the RSC-CICAG Distillate (formerly Newsletter) winter 2024-25 issue - see www.rsccicag.org/newsletters..... Something for everyone interested in chemical information, cheminformatics, AI in chemistry, chemistry libraries, and more...

submitted 44 days ago • 0 comments

@rsc-cicag.bsky.social Distillate (formally known as newsletter) is now available. macinchem.org/2025/01/15/r... #compchem #cheminformatics @elliscrawford.bsky.social @roysocchem.bsky.social

submitted 44 days ago • 0 comments

Just stumbled across this macinchem.org/2025/01/14/v... #compchem

submitted 45 days ago • 0 comments

If you use Votex from Dotmatics, you might be interested in the scripts section macinchem.org/category/vor...

submitted 46 days ago • 0 comments

SMILES to IUPAC names macinchem.org/2024/12/31/s...

submitted 59 days ago • 0 comments

ChEMBL 35 is out. www.cambridgemedchemconsulting.com/news/index_f...

submitted 62 days ago • 0 comments

I’ve a relatively small following here … but … please consider applying to join the Department of Materials Science and Engineering @uoft.bsky.social Don’t hesitate to reach out with any questions! jobs.utoronto.ca/job/Toronto-...

submitted 68 days ago • 0 comments

The next Cambridge Cheminformatics Newsletter, December 2024 Edition is out! Containing upcoming related events, news jobs and resources For details please see: www.drugdiscovery.net/2024/12/22/c... Have a good Christmas/Holiday period everyone! All the best and see you in 2025, Andreas

submitted 68 days ago • 0 comments

7th International online Mini-Symposium on Molecular Machine Learning Jan 16, 2025 www.uni-muenster.de/Chemie.oc/gl...

submitted 70 days ago • 0 comments

🚀 Why apply for PSDI funding? ✅ Up to 80% funding available. ✅ Expert organisational support for your event. ✅ Showcase your work to the scientific community. Apply today and make your event a reality 👉 t.ly/mRuK4 #EventFunding #ScientificData #WorkshopFunding #DataInfrastructure #FAIRPrinciples

submitted 72 days ago • 0 comments

ChimeraX updated macinchem.org/2024/12/16/c...

submitted 74 days ago • 0 comments

As many of you know I don't send Christmas cards, instead I give the monies I would have spent to MS Research. Have a great time and a successful New Year. www.cambridgemedchemconsulting.com/news/index_f...

submitted 77 days ago • 0 comments

AlvaDesc updated macinchem.org/2024/12/12/a...

submitted 78 days ago • 0 comments

As the festive season draws upon us, Santa should be bringing you your membership renewals any day now! When you renew your @roysocchem.bsky.social membership you can choose “Chemical Information and Computer Applications Group” (group 86) as one of your groups to be a member of!

submitted 79 days ago • 0 comments