Path C - Module 33: Ensemble Descriptors (Global Metrics)

How stable is the inhibitor inside the pocket? In this module, you will learn to monitor the global position of the drug using the Center of Mass and its fluctuations.

import molsysmt as msm

molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys')

# Calculate the center of mass of the inhibitor
com = msm.structure.get_center(molsys, selection='molecule_type=="small molecule"', weights='masses')
print(f"Inhibitor Center of Mass: {com}")