Quick Start

Requirements:

  • conda
  • ORCA, Gaussian, QML, Tensorflow, or Pytorch (for NMR calculations)

Make sure conda is installed, instructions available from conda

Create a new conda environment:

> conda create --name aE_env python=3

Install autoENRICH

> conda instal -n aE_env -c wg12385 autoenrich -c rdkit -c openbabel

Activate environment and start using autoENRICH !

> conda activate aE_env
> autoenrich -h