(1) Added TeraChem support last week, meaning you can now run GPU-accelerated DFT calculations. (Read more about TeraChem + Rowan here.) (2) Rowan now has tautomer + conformer
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
An excellent brief introduction to PyMOL 3.0.
This is a feature update (v10.0) to the ChemDoodle Web Components library. Additions
The latest Rowan newsletter highlights security. https://rowansci.substack.com/p/taking-security-seriously In particular, they have improved the internal security to protect data in submitted jobs. You can read more
A couple of months ago I published a post describing Rowan a web native quantum chemistry package. I just noticed there is an update that
I suspect many people have been anticipating this, whilst AlphaFold was a great step forward in predicting protein 3D structure it did have significant limitations.
This is very cool. Clipboard-to-SMILES Converter (C2SC), is a macOS application that directly converts molecular structures from the clipboard. The app focuses on seamlessly converting
This is the first version following transition of the codebase to GitHub, https://github.com/IUPAC-InChI/InChI/releases The change log is available here https://github.com/IUPAC-InChI/InChI/blob/v1.07-beta.3/INCHI-1-DOC/CHANGELOG.md Note they are proposing a
I’m always delighted to highlight the efforts of small independent scientific software developers who support MacOS, iOS etc. I wrote iBabel because it was something
As many suggested one of the first uses of the Apple Vision Pro would be education, Complete HeartX allows exploration of 3D models of the