Release Notes

v0.1.3 December 2022

General Notice

  • This package is built using OpenEye-orionplatform==4.5.4, OpenEye-toolkits==2022.2.1, and OpenEye-Snowball==0.24.0.

Floe Updates

  • Permeability - Run Permeability Simulation:

    • Added a warning in the floe description so users are aware of the potentially high cost of running the floe.

    • The default spot policy has been changed from Allowed to Preferred.

    • The default number of segments being processed per cube instance (item_count) has been changed from 2 to 1.

  • Permeability - Analyze Permeability Simulation:

    • Added a plot to show the (symmetrized) free energy profile of the molecule along the progress coordinate z.

  • Permeability - Calculate Auxiliary Coordinates (Optional):

    • The floe now calculates and displays three more auxiliary coordinates: the desolvation penalty of the drug molecule calculated by OEZAP Toolkit, the solvation energy, and the surface area of the drug molecule.

    • The overall cost of running the floe has been reduced through optimization of collecting and storing segment data.

Documentation Updates

Minor Changes

  • Hid a few non-human readable fields on the output records of all floes from the “Analyze” page.

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