A repository containing the data structures of systems used in the paper "Automatic Molecular Fragmentation by Evolutionary Optimisation" and their corresponding fragments. Energies and errors are listed where relevant. Files ending in .qdxf contain the fragment structures.
A python implementation of QFRAGS has been provided. The code has been tested with python/3.12.1. An execution line to run the python code is:
python3 ./main.py <input json>
An example input json file is provided in QFRAGS/example_inputs.