qc-selector 0.0.2b5

Subset selection with maximum diversity.

The selector Library

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/). We use miniconda in the following example to create a virtual environment:

    # Create and activate qcdevs conda environment (optional, but recommended)
    conda create -n qcdevs python=3.11
    conda activate qcdevs

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

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

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

More

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