Pose Entropy

Computes a modified docking score based on the number of poses within each energy well. Input poses should come from Glide, saving 100 poses per ligand. The criteria for duplicate pose elimination should be reduced to zero (in the Clustering section under Advanced options in the Output tab of the Glide Docking panel) in order to ensure a full sampling of each energy well.

Platform Limitations: Linux only

Backend implementation

pose_entropy.py
The script pose_entropy.py is used to implement this node.

Input ports

1. Type: Table
   Molecules in Maestro format
   Input data table containing molecules in Maestro format

Output ports

1. Type: Table
   Molecules in Maestro format
   Molecules in Maestro format