Abstract submission is now open for the 8th RSC-CICAG/BMCS Artificial Intelligence in Chemistry Meeting. Details of the meeting are here https://www.rscbmcs.org/events/aichem8/ You can submit abstracts
Category: Macinchem Blog
The blog for the website
PubChem is an invaluable source of information about 99 million molecules accessible via a website or programmatically. PubChem is an open chemistry database at the National Institutes
Mychem is a chemoinformatics extension for MySQL that provides a set of functions that handles chemical data stored in a database. Mychem is based on
Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
The next Cambridge Cheminformatics Network meeting is on Feb 19th at the Cambridge Crystallographic Data Centre (CCDC), it will start at 4 pm and finish
TabPFN is a foundation model trained on around 130,000,000 synthetically generated datasets that mimic “real world” tabular data. These datasets sampled dataset size and number
A recent paper published in Nature caught my eye, Accurate predictions on small data with a tabular foundation model by Hollmann et al., Here we present
The latest version of AlphaFold is available on GitHub. https://github.com/google-deepmind/alphafold3/releases/tag/v3.0.1
GROMACS 2024.5 has been released. The full release notes are available here https://manual.gromacs.org/documentation/current/release-notes/2024/2024.5.html GROMACS can be compiled on any platform with ANSI C99 and C++17
Hydrogen bonds are critical for many aspects of chemistry and biology, from the physicochemical properties of molecules, binding affinity, membrane permeability and more. However, prediction