Cryptic Pocket Detection Floes Release Notes

v0.3.3 April 2026

General Notice

• This package is built using OpenEye-toolkits==2025.1.1, OpenEye-orionplatform==6.8.3, OpenEye-Snowball==0.31.3, and OpenEye-orionmdcore==2.6.1.

Minor Changes

• The Automated Cryptic Pocket Detection with Probe Occupancy Analysis and Solvate and Equilibrate Target Protein Floes support a rectangular solvent box. The default setting uses the ‘rectangular’ box shape, but users have an option switch to ‘cubic.’

• Chain alignment for homo-oligomeric proteins is fixed by 1:1 chain mapping. This change corrects the normal mode calculation for homo-oligomeric proteins. It also resolves the issue of noncontinuous projection along normal modes in the Floe Report generated by the Perform Weighted Ensemble MD Analysis and Automated Cryptic Pocket Detection with Probe Occupancy Analysis Floes.