Large Scale Floes Release Notes

4.4.2 April 2026

General Notice

  • This package is built using “OpenEye-toolkits==2025.2.2” and “OpenEye-orionplatform==6.8.3”.

Features

  • The FastROCS Plus and Batch FastROCS Floes now support custom color force fields. Users can now select from supported OEColorFF types (ImplicitMillsDeanNoRings, ExplicitMillsDean, and ExplicitMillsDeanNoRings) or provide a user-defined color force field file.

  • The Batch FastROCS Floe now supports shape queries that include shape grids. The FastROCS Plus Floe does not support queries without molecules or queries containing shape grids and will fail if such inputs are provided.

  • The Batch FastROCS Floe now performs both shape and color optimization while performing overlay optimization of molecules. Previously, overlay used shape-only optimization while scoring and ranking used both shape and color. A shape-only optimization option is still available, but the default behavior now applies to both shape and color optimization.

Minor Changes

  • The Batch FastROCS Floe previously exposed six similarity types, including Shape Tanimoto, Shape Ref Tversky, and Shape Fit Tversky, that were not supported by the FastROCS Cube. The options are now limited to fully supported similarity types.

  • Default values for the Gigadock Warp Floe have been updated to better align with hardware requirements. The Fraction Train parameter and required disk space now better support the latest Enamine collection (~24.5B compounds). The floe also performs early validation with clearer guidance on parameter adjustments, and previously suggested disk requirements have been corrected.

  • The description of the Fraction Train parameter in the Gigadock Warp Floe has been updated to provide clearer guidance on the minimum required input collection size needed to run this floe based on the chosen fraction of the training compounds.

  • The package name has been changed from OpenEye-large-scale-floes to OpenEye Large Scale Floes.

  • The maximum hit list size in the Gigadock Warp Floe has been increased to 500,000 from 100,000.

  • The Batch FastROCS Floe previously included a FastROCS Shape column in hit list results, representing only the shape component of the score, while the corresponding color score was not shown. This column has been removed to improve clarity and consistency with subsequent ROCS rescoring.

  • Spot instance policy for GPU Omega instances in the Prepare Giga Collections Floe has been changed from Required to Preferred.