sire 2023.1.1 available now!

We are pleased to announce the 2023.1.1 release of sire is now available. The code has been completely refurbished using a tutorial-driven development process, and has a new pythonic API. There is a new website, much improved documentation (including a quick-start guide and detailed tutorial). In addition, the interface has been significantly updated, with the aim of making it more inviting and easier to use. Key features include a powerful molecular search engine, intuitive molecular containers, and a new cursor-based editing system.

Both the source and binary packages for Linux, MacOS and Windows, on X86-64 and ARM64 processors are available via our Conda channel, and also as a Docker container. You can also try out the latest version in your browser at

Written by Christopher Woods.