autoENRICH Basics

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
		. . .