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
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
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
I’ve reviewed TabPFN in the past. https://macinchem.org/2025/02/06/looking-at-tabpfn and I noticed there was a recent update. TabPFN is a foundation model trained on around 130,000,000 synthetically generated
Stardrop 8 now includes realtime collaboration StarDrop 8 integrates real-time collaboration into every stage of the compound design and optimisation workflow, enabling teams to make better decisions