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.