iNMR is a fantastic app for NMR spectroscopy, it has been around for over 20 years and gets better with every release. It has been
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about
I’ve previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now been extended to include 3D
Avogadro is a free and open source molecular editor and visualization tool. The new release of Avogadro 2, is a major update, and includes major
I’ve written several posts on the various options for clustering molecules https://macinchem.org/?s=clustering and a recent post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses
Mole2D is a lightweight molecule drawing package written in Python and PyQt6. All code is on GitHub https://github.com/sfmlab/mole2d and it requires RDKit and PyQt6.. PubChem
An update to RDKit has been released 2026_03_1 (Q1 2026). Highlights Note there are a number of backwards incompatible changes. Full details of the release
OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind’sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the
Just got this message. We’re happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions
SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints
BBEdit everyone’s favourite text editor has been updated to 15.5.5 This update contains only fixes for reported symptoms. Please see the release notes for previous versions for