v0.1.0 April 2022¶
This is the first release of OpenEye Permeability Floes.
The package uses
OpenEye-WESTSnowballas well as
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.