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
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 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
One of the advantages of Apple Silicon is we are starting to see applications that take advantage of the new hardware. Raymol is a free
ProLIF (Protein-Ligand Interaction Fingerprints) is a tool designed to generate interaction fingerprints for complexes made of ligands, protein, DNA or RNA molecules extracted from molecular
There have been a couple of attempts to create an application that allows users to hand draw chemical structures. Some rely on chemical structure recognition
Version 12.11.0 is a feature update for ChemDoodle 2D. Major features include a function to generate text descriptions of figures, a fully native file chooser,
There are a number of molecular visualisation tools available (many are now showing their age), but this looks an interesting addition A modern, legacy-free molecular visualizer modeled
The latest update of the popular Biomolecular visualisation tool ChimeraX has been released, including some exciting new features, https://www.rbvi.ucsf.edu/chimerax/download.html This update includes – OpenFold3 structure
I just stumbled across this when looking for something else. It looks very interesting A pure-Python desktop application and library for chemistry and cheminformatics —