Mychem a chemoinformatics extension for MySQL #cheminformatics

Calculating pKa using Rowan from Jupyter notebook. #compchem

The next Cambridge Cheminformatics Network meeting is on Feb 19th at CCDC #cheminfomatics

@andrewwhite01 I do wonder with these relatively small datasets that the similarity in performance seen for different models simply reflects the amount of information that can be extracted?

RT @RSC_CICAG: Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March!

RT @RowanSci: RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simula…

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon.

UKRI is increasing PhD stipends and improving student support

RT @OpenEyeSoftware: Anthony Nicholls, PhD, Founder of OpenEye Scientific Software, announces retirement from Cadence Molecular Sciences. G…

AlphaFold 3 is on GitHub

RT @timd_ca: I need your help! 😆 If you are a @CellWalkApp user (Apple Vision Pro or iOS), I would love to chat with you about your experi…

RT @SCIupdate: 📢 Register now: Early bird offer ends 25 February! This workshop offers a unique opportunity for del…

Prediction of Hydrogen-Bond-Acceptor Strength

BMCS conference on Conformational Design in Drug Discovery in Cambridge, UK on March 3, 2025.

Alvascience Tools Now Fully Optimized for Apple Silicon #cheminformatics

@RSC_CICAG Distillate (formally known as newsletter) is now available. #compchem #cheminformatics @RoySocChem @RSC_BMCS @rsc_chembio @digital_rsc

Just stumbled across this #compchem

If you use Votex from @dotmatics, you might be interested in the scripts section I've written

SMILES to IUPAC names