ModuleNotFoundError: No module named 'merge_topologies'

luancarvalhomartins / PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

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ModuleNotFoundError: No module named 'merge_topologies' #140

Open Teng-Dan opened 4 months ago

Teng-Dan commented 4 months ago

Hi, when I run generate_perturbation_map.py, I got the error message"generate_perturbation_map.py", RDkit was already installed. Does anyone know why? Thanks very much!