Installation

autoENRICH can be installed through conda:

conda install -c wg12385 autoenrich -c rdkit -c openbabel -c conda-forge

autoENRICH has only been tested on linux and Mac OS.

DFT Programs

The autoENRICH program can set-up calculations using ORCA(free, and recommended!) or Gaussian(not free), see respective websites for installation instructions

IMPRESSION

If you want to use IMPRESSION to calculate the NMR parameters, you will need either the QML, Tensorflow, or PyTorch libraries (depending on which models you are using), as well as trained models (email me for details will.gerrard@bristol.ac.uk)