# qdk.chemistry
> [!WARNING]
> This qdk.chemistry package is deprecated. Please see [Azure Quantum Elements](https://quantum.microsoft.com/our-story/quantum-elements-overview) 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.
<img src="https://raw.githubusercontent.com/microsoft/qdk-python/main/qdk/caffeine.png" width=300 alt="Caffeine molecule">
### Installation and getting started
We recommend installing [Anaconda](https://www.anaconda.com/products/individual) or [Miniconda](https://docs.conda.io/en/latest/miniconda.html).
First, install RDKit:
```bash
conda install -c conda-forge rdkit
```
To install the `qdk` package, run
```bash
pip install qdk
```
#### Development
To install the package in development mode, we recommend creating a new environment using the following command:
```bash
# Create new conda environment
conda env create -f qdk/environment.yml
```
Then, the package can be installed after activating the environment:
```bash
# Activate conda environment
conda activate qdk
# Install package in development mode
pip install -e qdk
```
Raw data
{
"_id": null,
"home_page": "https://github.com/microsoft/azure-quantum-python",
"name": "qdk",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.7",
"maintainer_email": null,
"keywords": null,
"author": "Microsoft",
"author_email": "que-contacts@microsoft.com",
"download_url": "https://files.pythonhosted.org/packages/a2/48/66cfec6615d35b258779760591d0b1c53e25c8ecb3b31b8b11fc9b9f2ab1/qdk-0.29.0.tar.gz",
"platform": null,
"description": "# qdk.chemistry\n\n> [!WARNING] \n> This qdk.chemistry package is deprecated. Please see [Azure Quantum Elements](https://quantum.microsoft.com/our-story/quantum-elements-overview) for Azure Quantum's latest efforts in chemistry.\n\nQ# chemistry library's Python application layer, contains tools for creating 2D molecular diagrams and calculating their 3D geometry using RDKit.\n\n<img src=\"https://raw.githubusercontent.com/microsoft/qdk-python/main/qdk/caffeine.png\" width=300 alt=\"Caffeine molecule\">\n\n### Installation and getting started\n\nWe recommend installing [Anaconda](https://www.anaconda.com/products/individual) or [Miniconda](https://docs.conda.io/en/latest/miniconda.html).\n\nFirst, install RDKit:\n\n```bash\nconda install -c conda-forge rdkit\n```\n\nTo install the `qdk` package, run\n\n```bash\npip install qdk\n```\n\n#### Development\n\nTo install the package in development mode, we recommend creating a new environment using the following command:\n\n```bash\n# Create new conda environment\nconda env create -f qdk/environment.yml\n```\n\nThen, the package can be installed after activating the environment:\n\n```bash\n# Activate conda environment\nconda activate qdk\n\n# Install package in development mode\npip install -e qdk\n```\n\n",
"bugtrack_url": null,
"license": "MIT License",
"summary": "Quantum Development Kit",
"version": "0.29.0",
"project_urls": {
"Homepage": "https://github.com/microsoft/azure-quantum-python"
},
"split_keywords": [],
"urls": [
{
"comment_text": null,
"digests": {
"blake2b_256": "0c5953746d271e6ce4d9f0225b70f08047a7c4599074912e5f30ecd6e536d937",
"md5": "0a60226058d92e453b40e6cc8f4f5e01",
"sha256": "6b2298f91f5b5bf72e43f627bf4a4e871a0a3e2a435cefb13e52d38b836cc5fa"
},
"downloads": -1,
"filename": "qdk-0.29.0-py3-none-any.whl",
"has_sig": false,
"md5_digest": "0a60226058d92e453b40e6cc8f4f5e01",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.7",
"size": 35422,
"upload_time": "2023-11-15T22:57:13",
"upload_time_iso_8601": "2023-11-15T22:57:13.789876Z",
"url": "https://files.pythonhosted.org/packages/0c/59/53746d271e6ce4d9f0225b70f08047a7c4599074912e5f30ecd6e536d937/qdk-0.29.0-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "a24866cfec6615d35b258779760591d0b1c53e25c8ecb3b31b8b11fc9b9f2ab1",
"md5": "bf550a29e74aa9ebd7c970c1fcd990e6",
"sha256": "a7964d92fcbb435857439972147c6d378dfcc0439a9e6689bdb7632bcf59d1c0"
},
"downloads": -1,
"filename": "qdk-0.29.0.tar.gz",
"has_sig": false,
"md5_digest": "bf550a29e74aa9ebd7c970c1fcd990e6",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.7",
"size": 117406,
"upload_time": "2023-11-15T22:57:11",
"upload_time_iso_8601": "2023-11-15T22:57:11.802145Z",
"url": "https://files.pythonhosted.org/packages/a2/48/66cfec6615d35b258779760591d0b1c53e25c8ecb3b31b8b11fc9b9f2ab1/qdk-0.29.0.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2023-11-15 22:57:11",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "microsoft",
"github_project": "azure-quantum-python",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "qdk"
}
JSON
