Welcome to the autoENRICH website

** version 2.0 is now available, please report any bugs through the github page: https://github.com/wg12385/autoenrich_public **

 

   

autoENRICH is a python library and application for computational NMR, developed by the Butts group at the university of Bristol. It consists of several command line tools (installable via pip) to set up multiple conformer NMR calculations using DFT or machine learning, as well as training machine learning models to predict NMR parameters.


The autoENRICH command line application facilitates the performance of NMR calculations on small molecules, using DFT (currently Gaussian or ORCA).

Also included within autoENRICH is the IMPRESSION NMR predictor, which can be used as an ultra-fast replacement for either DFT program.