RAU_MasterStudy/thesis/old/postprocess_molecule.py
2025-06-04 20:04:29 +03:00

6 lines
148 B
Python

import mdtraj
traj = mdtraj.load(filename_or_filenames="output.pdb")
traj.image_molecules(inplace=True)
traj.save(filename="output.processed.pdb")