About ESNUEL

ESNUEL is a fully automated quantum chemistry (QM)-based workflow that automatically identifies nucleophilic and electrophilic sites and computes methyl cation affinities (MCAs) and methyl anion affinities (MAAs) to estimate nucleophilicity and electrophilicity, respectively.

Note that the ML results resemble DFT single-point values and cannot be directly compared to the xTB results.

The web application relies on 2 CPU cores for computation.

For more detailed information, please refer to our paper or the associated GitHub repository.