mlxmolkit is a GPU-accelerated molecular toolkit on Apple Silicon, it is a port of nvMolKit that uses Cuda. There are now three pipelines Full details
Tag: compchem
The Summer 2026 edition of the CICAG Distillate has been published and can be downloaded from the CICAG website http://www.rsccicag.org/newsletters.htm. This CICAG Distillate includes articles covering
For a long time the computational chemistry and molecular modelling package MOE from Chemical Computing Group has required XQuartz to provide the windowing environment. With
Lack of data has hampered the building of models to accurately predict binding affinity so I’m sure everyone is super excited to see the first
A recent paper on ChemRxiv https://chemrxiv.org/doi/10.26434/chemrxiv-2025-9c1v6 describes ANNalog a transformer-based sequence-to-sequence generative model trained on pairs of molecules extracted from the same bioactivity assay in
Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for
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
I’ve just signed up for the meeting, hope to see you there at Burlington House, London, UK Wednesday 8th April 2026 A one-day conference on Chemical