Release Notes

v0.1.2 September 2022

General Notice

v0.1.1 July 2022

General Notice

  • This package is built using OpenEye-orionplatform==4.4.0, OpenEye-toolkits==2022.1.1, and OpenEye-Snowball==0.24.0.

  • All floes have a new brief parameter and floe categories.

Floe Updates

Documentation Updates

  • All tutorials have been updated in accord with the floe classification rework.

Minor Changes

  • Fixed an issue regarding running simulations on g5 instances.

  • Removed the Simulation Step Size Unit field from the output record. Instead, the unit (picosecond, immutable) is added to Simulation Step Size as metadata.

  • Added the temperature unit (Kelvin, immutable) to the Temperature field of the output record as metadata.

  • Several bug & typo fixes.

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.