ROCS X Floes Release Notes

v1.2.8 August 2026

This package is built using OpenEye-toolkits==2026.1.0, OpenEye-orionplatform==6.9.0, and OpenEye-Snowball==0.32.0.

Filtering options (molecular properties, SMARTS, 2D Similarity, etc.) have been added to the ROCS X - Run 3D Search Floe for additional control over the products being searched.
ROCS X now supports shape queries, including grid shape queries without molecules. These queries can be input into the Multi-Stage ROCS X Search and ROCS X - Initialize 3D Search Floes.
ROCS X now supports custom color force fields. Custom color force field files and additional color force field options can be input into the ROCS X - Initialize 3D Search and ROCS X - Run 3D Search Floes.
Thompson sampling for OMEGA is turned on by default in the ROCS X - Run 3D Search Floe.
The default Number of Molecules to Rescore parameter has been lowered from 100,000 to 50,000 in the ROCS X - Initialize 3D Search Floe.
The default Product Normalization parameter has been changed to “Set Neutral pH” in the ROCS X - Prepare 3D Library and ROCS X - Run 3D Search Floes.
ROCS X now fails immediately for macrocycle queries.

This package is built using OpenEye-toolkits==2025.2.1, OpenEye-orionplatform==6.8.2, and OpenEye-Snowball==0.31.3.
This is the first release of the OpenEye ROCS X Floes package.