usage example: 'python GA_logP.py ZINC_first_1000.smi' or 'python GA_rediscovery.py Celecoxib_1000_100.smi'. The idea is that the py file serves as an input file.
- Ran some .py files through black to get rid of the two-space indentations
- Implement calculators for IP/EA with GFN-XTB, see the docs
- Wrote GA_IPEA.py that implements GA for IP/EA targets
- Get GA_IPEA with the optimize_molecule flag to work as well
- Implement some way to visualize the progress