Cryptic Pocket Detection Floes
v0.3.2 September 2025
General Notice
This package is built using
OpenEye-toolkits==2025.1.1,OpenEye-orionplatform==6.7.0,OpenEye-Snowball==0.30.0, andOpenEye-orionmdcore==2.5.4.
Minor Changes
Floes now assign missing atomic radii directly to make them more robust to a variety of protein preparation methods.
The Automated Cryptic Pocket Detection with Probe Occupancy Analysis, Combined Probe Binding Site Analysis, Probe Occupancy Analysis, Dynamic Probe Binding Analysis, and Exposon Analysis Floes have been improved to use the normalized ligandability score in their pocket filtration.
The Automated Cryptic Pocket Detection with Probe Occupancy Analysis, Combined Probe Binding Site Analysis, Probe Occupancy Analysis, Dynamic Probe Binding Analysis, and Exposon Analysis Floes now correctly output multiple holo design units superposed with the pocket receptors.
The Run a Normal Mode-Guided Weighted Ensemble MD Simulation Floe was previously titled the Run a Weighted Ensemble MD Simulation Floe. Similarly, the Continue a Normal Mode-Guided Weighted Ensemble MD Simulation Floe was previously titled the Continue a Weighted Ensemble MD Simulation Floe. These changes have been made to specify that these floes use protein normal modes as progress coordinates for driving the weighted ensemble simulations.