openff_topology.py generates topology of a small molecule using Open Forcefield Usage python openff_topology.py -i input.sdf -hmr True -mol_name MOL
-hmr : Hydrogen Mass Partition for faster time step (4fs) -mol_name : Molecule name in topology file -i : input molecule file with explicit hydrogens
environment.yaml file contains all packages required to run this code To generate the environment : conda env create -f environment.yml