If you're looking for resources to teach #machineLearning and some of its applications to #genomics or #chemoinformatics: I post most of my teaching materials on my website https://cazencott.info/index.php/pages/Teaching and they are available under a CC-BY license if you want to reuse them.

I consider it part of my job as a public servant to make what I create publicly available, but not everyone shares this take...

We’re excited to be starting the next phase of {volcalc} 📦 development with funding from @RConsortium. {volcalc} is a WIP #rstats package for calculating estimated volatility of chemicals.

See our full announcement: https://datascience.cct.arizona.edu/news/2023/07/r-consortium-funds-volcalc-package-development

#chemoinformatics #chemistry #rstats

I spent some time today learning to read/write SMILES and SMARTS and although my brain hurts a bit, it's actually not *that* tough. SMARTS is like regular expressions, but for molecules. Like regex, it gets tricky when you need something very specific (e.g OH groups not on an aromatic ring; phenols but not nitrophenols). I wish there was a SMARTS equivalent of this interactive regex explorer: https://regex101.com/

#chemoinformatics #chemistry #regex

{webchem} 1.3.0 is released on CRAN! This version brings some new features to nist_ri() 🎉 and sadly deprecates some functions whose corresponding APIs no longer exist 💀. Read the full changelog here: https://docs.ropensci.org/webchem/news/index.html#webchem-130

@rOpenSci
#chemoinformatics #chemistry #rstats

Try to use recent version exmol #exmol #rdkit #chemoinformatics https://iwatobipen.wordpress.com/2023/05/04/try-to-use-recent-version-exmol-exmol-rdkit-chemoinformatics/ via @iwatobipen

RT @ukqsar
🎉 🎉 🎉
A very happy 70th birthday to Prof. Peter Willett - one of the most significant contributors to #Chemoinformatics over the past 50 years!
🎉 🎉 🎉

https://scholar.google.com/citations?user=eW094IQAAAAJ

https://en.m.wikipedia.org/wiki/Peter_Willett

#Cheminformatics #compchem

RT @ukqsar
Announcement: the next #UKQSAR meeting will take place on Thursday 20th April, hosted @emblebi. Registration is free. Topics include AI-based molecular design, reaction informatics and database design.

http://chembl.blogspot.com/2023/03/ukqsar-spring-2023-meeting-announcement.html

#CompChem #Chemoinformatics #Cheminformatics #QSAR

The Ninth Joint Sheffield Conference on Chemoinformatics will take place at the University of Sheffield from the 19th to the 21st of June.

Registration for the conference is now open via the website at https://cisrg.shef.ac.uk/shef2023/
with reduced rates for students and for registration prior to 30th April. The website now also lists the planned speakers.

We look forward to welcoming you in Sheffield in June.
#shef2023 #chemoinformatics #cheminformatics

RT @difacquim@twitter.com

Sharing the project, "#Chemoinformatics in #LatinAmerica and by #LatinAmericans Follow us 👉https://www.researchgate.net/project/Chemoinformatics-in-Latin-America We discuss the progress of development and applications of chemoinformatics in Latin American countries and by scientists of Latin American origin around the world.

🐦🔗: https://twitter.com/difacquim/status/1610013076627279872

Hi everyone. I am a chemoinformatician who just jumped ship from Twitter. I hope we can recreate here what made Twitter so good sharing science. #introduction #chemoinformatics

CLI tool for making ssslib #chemoinformatics #rdkit
https://iwatobipen.wordpress.com/2022/11/26/cli-tool-for-making-ssslib-chemoinformatics-rdkit/

#cheminformatics

RT @difacquim@twitter.com

Will beggin shortly (9:00 AM, Mexico City time). Join us live: https://www.youtube.com/@SchoolChemInfLA/streams
@jcheminf@twitter.com @BZdrazil@twitter.com @carolinahortago@twitter.com @rguha@twitter.com
#chemoinformatics #LatinAmerica #education

🐦🔗: https://twitter.com/difacquim/status/1596134756713844737

Teams #lipidtime #massspectrometry #bioinformatics #chemoinformatics Welcome to Mastodon! Let‘s connect!

RT @difacquim@twitter.com

Sharing the final program of the School of #chemoinformatics. Starts next week! Registration:
https://docs.google.com/forms/d/e/1FAIpQLScpUknJQEJXjZPqhfnd-MG-eCDuqkuQBr9g0FN3i7XHCatL_Q/viewform
@jcheminf@twitter.com @BZdrazil@twitter.com @rguha@twitter.com @carolinahortago@twitter.com @MatthiasRarey@twitter.com @karma_twitt@twitter.com
@LatinXChem@twitter.com @Chemobioinfo@twitter.com @SQM_MX@twitter.com

🐦🔗: https://twitter.com/difacquim/status/1592512148407975936

RT @fmkz___@twitter.com

[ASAP] 25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution http://dx.doi.org/10.1021/acs.jcim.2c00785 #chemoinformatics #feedly

🐦🔗: https://twitter.com/fmkz___/status/1590645650911539200

Interested in #CompChem? Join our 1st Nordic Conference on Computational Chemistry - presentations and poster slots available! Application deadline 25th November https://www.lakemedelsakademin.se/produkt/1st-nordic-conference-on-computational-chemistry-2022/?lang=en #cheminformatics #chemoinformatics #QSAR #CADD #conference https://twitter.com/NittingerEva/status/1462137058659606539