Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs. It provides a collection of file parsers and information converters that together make it easier to combine and leverage the functionality of many other programs and libraries.

The full paper is here.

There are builds for three versions of Python (currently 3.10, 3.11, and 3.12) for Windows, MacOS, and Linux. Packages are built using GitHub Actions, with compilation taking between 90 and 120 min per package. The build is too long and complex to be supported by conda-forge, and therefore, sire packages are built and uploaded to the OpenBioSim conda channel. All code is available on GitHub

There is also an open-access JupyterHub server with the latest major version of sire installed at This lets researchers try sire in their browsers without having to install anything.

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