The Selector library provides methods for selecting a diverse subset of a (molecular) dataset.

Citation

Please use the following citation in any publication using the selector library:

@article{
    TO BE ADDED LATER
}

Installation

It is recommended to install selector within a virtual environment. To create a virtual environment, we can use the venv module (Python 3.3+, https://docs.python.org/3/tutorial/venv.html), miniconda (https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html), or pipenv (https://pipenv.pypa.io/en/latest/).

Installing from PyPI

To install selector with pip, we can install the latest stable release from the Python Package Index (PyPI) as follows:

    # install the stable release.
    pip install qc-selector

Installing from The Prebuild Wheel Files

To download the prebuilt wheel files, visit the PyPI page and GitHub releases.

    # download the wheel file first to your local machine
    # then install the wheel file
    pip install file_path/qc_selector-0.0.2b12-py3-none-any.whl

Installing from the Source Code

In addition, we can install the latest development version from the GitHub repository as follows:

    # install the latest development version
    pip install git+https://github.com/theochem/Selector.git

We can also clone the repository to access the latest development version, test it and install it as follows:

    # clone the repository
    git clone [email protected]:theochem/Selector.git

    # change into the working directory
    cd Selector
    # run the tests
    python -m pytest .

    # install the package
    pip install .

More

See https://selector.qcdevs.org for full details.