Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that
Category: Macinchem Blog
The blog for the website
This a Google Chrome Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu
This a Safari Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu there
mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes Area What
ChemDoodle 2D has been updated. The main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in
There are a number of chemical drawing packages around that range from lightweight apps for providing structure input to database searches to large fully features
This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand
Apple have announced new Mac mini and Mac Studio machines. Mac mini has either M5 Pro chip or M6 chip M5 Pro M6 Mac Studio
I had a couple of issues installing the PXR model from OpenAMET on my Apple Silicon Mac (https://huggingface.co/openadmet/pxr-chemeleon-baseline) so I thought I’d post what I
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