v1.2.0 – Renderer Update

This update adds a renderer to MoloVol. This allows the user to visually inspect the calculated volumes and surfaces directly within MoloVol without the need of a third party program.

v1.1.1 – Improved performance

This update enables link time optimisation (LTO) on all platforms. Benchmarking shows 50% faster performance for calculations.

v1.1.0 – Now supporting ions

Latest version

This update introduces full support for ions, along with a range of default ionic radii. It also includes various improvements to the results display, such as inclusion of the molecular volume in the output text box and improved error messages in the command line interface. An issue with analysis of structures in unit cells was fixed, where atoms close to edges would be counted twice.

v1.0.0 – Full release

MoloVol releases with added CIF file support and automatic cavity type determination.

This release marks the official full release. It introduces support for CIF input files along with support for symmetry group variants. Furthermore, cavity types are now automatically detected and can be either isolated, pockets, or tunnels. The default grid resolution has been changed from 0.1 Å to 0.2 Å. Other changes include the addition of molecular volume including isolated cavities to the report and hiding unnecessary columns in the output cavity list.

v0.2.0 – Addition of CLI and GUI improvements

This release introduces a fully functional command line interface that allows running calculations from the command line. Also contains improvements to the GUI, such as a drop-down menu for the probe volume and other quality-of-life improvements. Fixes issue with missing a dynamic library for macOS.

v0.1.0 – First beta release

This release contains a beta version of MoloVol. There are installation files available for Windows 10, MacOS (Catalina and BigSur), as well as Linux (Ubuntu and Debian).