We are pleased to announce the release of BioSimSpace and Sire 2023.3.0 ! New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar (string to physical unit) and lots of code optimisations and bug fixes! This includes compiling with GCC 13, supporting Python 3.11, and internal changes to better handle the GIL so that code can be run in parallel in Python (including with thread-safe progress bars!)
All new features come complete with tutorials and detailed documentation. For more info, and to see the changelogs, check out the project websites.
Binaries available for Windows, Linux and MacOS (arm64 and x86). Install via:
conda create -n openbiosim conda activate openbiosim conda install -c openbiosim biosimspace sire
or, check out our online server with everything pre-installed at try.openbiosim.org.