This is a project focusing on rapid virtual screening of aromatic 1,2-diamines as candidates for Proton-Coupled Electron Transfer processes. More specifically, the goal is to tune the average bond dissociation free energy (BDFE) of the N-H bonds. This repository includes the code we used to generate diamines/diimines so it is quite rdkit-heavy.
Data, code for BDFE evaluation will be made public soon.
Please create a virtual environment by running the following.
conda create -n equus python=3.11Install in editable mode:
cd to/this/directory
pip install -v -e .Or
cd to/this/directory
pip install -r requirements.txt
pip install .