MoloVol is a free, cross-platform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.

With the MoloVol software we aim to combine an intuitive and easy-to-use user interface with powerful computing algorithms. We want the software to serve a broad range of scientist by being easily accessible on all common platforms.

The MoloVol software, along with many of its features, is currently in pre-release. The software is being actively developed on Windows 10, macOS, Ubuntu, and web.

You can find compiled binaries and installation files for different operating systems under Releases.

For detailed guides on compiling the source code visit the MoloVol wiki (https://github.com/molovol/MoloVol/wiki).

Dependencies:

• wxWidgets 3.1.5 (https://www.wxwidgets.org)

MoloVol also provides a REST-API with a web front-end built on-top of the desktop application. Instead of using the desktop front-end, you can deploy it using docker or podman.

To start the container use docker or podman on port 5001 podman run -dt -p 5001:5000/tcp <image>. The web front-end is then available at http://localhost:5001. The default port is 5000. Internally flask is used as an interface to the CLI. You can also pass the CLI arguments in the run command for a short-lived container.

If you wish to report a bug or request a feature go to the project's GitHub: https://github.com/molovol/MoloVol/issues

The development is currently lead by Jasmin B. Maglic and Roy Lavendomme. You may reach us via email through [email protected]