How to :
python MOL2_dockG.py molecules/path molecules_format
example: python MOL2_dockG.py /home/gusta/orca_scripts/data/MOL2_dockG/ mol2
Leaving molecules_format blank can work if the molecules does not have a point in the name.
To do:
- edit output format
- add option to log stuff
- credits
- locate ORCA in macOS (os.environ.get does not work properly)
- raw input for method and basis input