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
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
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
Another addition to the superb MayaChemTools OpenFECalculateRelativeBindingFreeEnergySepTop.py to calculate Relative Binding Free Energy using a Separated Topologies (SepTop) approach. The script relies on the availability of OpenFE
There is an interesting paper in Journal of Cheminformatics J Cheminform 17, 142 (2025). https://doi.org/10.1186/s13321-025-01094-1 Cheminformatics Microservice V3 aims to provide easily accessible and reproducible cheminformatics tools.
The popular chemistry drawing package ChemDoodle has been updated. Version 12.10.0 is a feature update for ChemDoodle 2D. Major additions include a much more powerful
MolView – SMILES Preview is a Visual Studio Code extension that renders SMILES (Simplified Molecular Input Line Entry System) strings as molecular structure diagrams on
A while back I wrote a post on the problems with maintaining scientific software, this seemed to strike a chord and I got a lot
LigandExtractor can be used to find all ligands in a file from the PDB. In addition to finding all possible ligands, it annotates any problems
New features in the Q-Chem 6.4 release include: Core-valence separation (CVS) scheme for ROCIS, XCIS, and QROCISfor calculating accurate core-level spectra of open-shell systems (Avik