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 asOpenEye-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.