Once you have installed autoENRICH, you will have access to the three command line tools: autoenrich, impression, and ae_utils. Usage information for all three can be obtained by running:
autoenrich -h impression -h ae_utils -h
It is a good idea to run calculations for one molecule inside its own folder, and to keep different sets of calculations in separate folders. A normal directory tree for running autoENRICH calculations might start like this:
- my_autoenrich_folder - Molecule1 - mol1.xyz - Molecule2 . . .
and end up looking like this:
- my_autoenrich_folder - Molecule1 - mol1.xyz - ENRICH.json - mol1.pkl - optin - conf1_opt.in - conf2_opt.in - optlog - conf1_opt.log - conf2_opt.log - nmrin - conf1_nmr.in - conf2_nmr.in - nmrlog - conf1_nmr.log - conf2_nmr.log - OUTPUT - - Molecule2 . . .