Utility Floes Release Notes

v2.1.11 August 2026

General Notice

• This package is built using OpenEye-orionplatform==6.8.0, OpenEye-toolkits==2026.1.0, and OpenEye-Snowball==0.32.5.

Floe Updates

• Explicit parameter groupings have been added to the following floes to improve Job Form organization and discoverability: Extract Biological Units, Build Sidechains, Cap Chain Breaks, Swap Metal(s), Mutate Residue(s), Residue State Changer, Rotamers of a Residue, Subset Design Unit, Subset Design Unit to Smallest Binding Unit, Subset Design Unit Within, Superpose DUs, and Update DU Content.

• The Protein Loop Modeling or Re-modeling Floe now exposes a Delete Existing Loop Residues option in the Loop Building Parameter group.

• The DU to mmCIF/PDB File Floe now supports selecting an output title field (Filename Title Field) for exported structure file naming.

• The SPRUCE - Protein Preparation Floe input path has been updated to use the Get and Itemize PDB Codes Cube followed by Input Structure (PDB/MMCIF) Files, enabling improved PDB-code input handling and UniProtKB target-ID-driven code retrieval in the floe input controls.

• The SPRUCE - Protein Preparation Floe input group now includes structure factor sfCIF file input support.

• The OMEGA - 3D Conformer Ensemble Generation Floe now uses Thompson sampling by default for conformer generation. The ROCS-TS mode has been removed from the Conformer Generation Mode option.

v2.1.7 April 2026

General Notice

• This package is built using OpenEye-orionplatform==6.8.0, OpenEye-toolkits==2025.2.1, and OpenEye-Snowball==0.31.4.

Floe Updates

• The Design Unit to PDB File Floe has been renamed to be the DU to mmCIF/PDB File Floe, as the floe now has the option to export to either mmCIF or PDB file formats. It now defaults to mmCIF as the PDB format has been deprecated.

v2.1.4 December 2025

• This package is built using OpenEye-orionplatform==6.8.0, OpenEye-toolkits==2025.2.1, and OpenEye-Snowball==0.31.1.

v2.1.2 September 2025

• This package is built using OpenEye-orionplatform==6.5.1, OpenEye-toolkits==2025.1.1, and OpenEye-Snowball==0.30.2.

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.