This looks interesting, High-throughput experimentation (HTE) accelerates molecular discovery but struggles to quantify yields without pure analyte standards. The current need to purify standards increases
Category: Other Tips
Other tips or tutorials
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
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
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
In the review of Burette a Quick Look extension for chemical filetypes I wrote:- There are issues with this system, the same file type e.g.
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
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
A while back Apple published a paper entitled LLM in a flash: Efficient Large Language Model Inference with Limited Memory [DOI] This paper tackles the
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
A rather different post. I’m the owner of a pair of Powerbeats Pro that I’ve used while exercising for a couple of years. Recently the