Utility Floes Legacy Release Notes

v2.1.1 August 2025

General Notice

  • This package is built using OpenEye-orionplatform==6.5.1, OpenEye-toolkits==2025.1.1, and OpenEye-Snowball==0.30.0.

Floe Updates

  • The following improvement has been made to the OMEGA - 3D Conformer Ensemble Generation Floe: A new Conformer Generation Mode option, ROCS-TS, has been added which uses Thompson Sampling to generate conformers suitable for ROCS calculations.

v2.0.1 February 2025

General Notice

This is a new package as a part of the Orion Floes reorganization. It includes floes previously found in the Classic, Cheminfo, and Biomodeler Floes packages.

  • This package is built using OpenEye-orionplatform==6.3.1, OpenEye-toolkits==2024.2.1, and OpenEye-Snowball==0.29.1.

Floe Updates

  • The following improvements and modifications have been made to the SPRUCE - Protein Preparation Floe:

    • Metadata handling has been improved. Metadata file input is promoted with improved descriptions and better logging if a metadata file was not matched to an input structure file.

    • The Add Ligand Smiles parameter has been added to better identify global ligand metadata and tautomer states.

    • The handling of receptors for covalently bonded ligands has been improved.

    • MTZ data handling has been updated after recent changes to the RCSB offerings of the EDMAPS Announcement.

  • The Calculate Average Precision Floe has been removed.