Q# chemistry library's Python application layer, contains tools for creating 2D molecular diagrams and calculating their 3D geometry using RDKit.

We recommend installing Anaconda or Miniconda.

First, install RDKit:

conda install -c conda-forge rdkit

To install the qdk package, run

pip install qdk

To install the package in development mode, we recommend creating a new environment using the following command:

# Create new conda environment
conda env create -f qdk/environment.yml

Then, the package can be installed after activating the environment:

# Activate conda environment
conda activate qdk

# Install package in development mode
pip install -e qdk