This repo is based on MOLSSI Quantum Mechanics Tools workshop which uses Psi4. I integrate the RDKit so that it can be solely written/practiced within Jupyter Notebook instead of relying on external GUI-based molecular visualization tools (e.g. Avogadro, PyMOL, VMD, ChimeraX).
Prerequirement:
Conda/Anaconda
To setup run the following command:
conda env create -f environment.yml
conda activate qmmm
Then open Jupyter Notebook:
jupyter notebook