Release Notes

v0.1.0 April 2022

General Notice

  • This is the first release of OpenEye Permeability Floes.

  • The package uses OpenEye-WESTSnowball as well as OpenEye-orionplatform.

The packages contains the following floes, which are useful for modeling passive small molecule membrane permeability.

  • Permeability - Run Permeability Simulation: A floe to run a permeability simulation.

  • Permeability - Analyze Permeability Simulation: A floe to analyze a permeability simulation.

  • Permeability - Calculate Auxiliary Coordinates (Optional): A floe to calculate the auxiliary coordinates and show how the probability is distributed over them.