qdk 0.29.0

Quantum Development Kit

qdk.chemistry

[!WARNING]
This qdk.chemistry package is deprecated. Please see Azure Quantum Elements for Azure Quantum's latest efforts in chemistry.

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

Installation and getting started

We recommend installing Anaconda or Miniconda.

First, install RDKit:

conda install -c conda-forge rdkit

To install the qdk package, run

pip install qdk

Development

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