alnaba1/diverseselector

Methods for selecting diverse (molecular) database.

DiverseSelector

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

Citation

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

@article{
}

Dependencies

The following dependencies are required to run DiverseSelector properly,

• Python >= 3.6: http://www.python.org/
• NumPy >= 1.21.5: http://www.numpy.org/
• SciPy >= 1.5.0: http://www.scipy.org/
• PyTest >= 5.3.4: https://docs.pytest.org/
• PyTest-Cov >= 2.8.0: https://pypi.org/project/pytest-cov/

Installation

To install DiverseSelector using the conda package management system, install miniconda or anaconda first, and then:

    # Create and activate myenv conda environment (optional, but recommended)
    conda create -n myenv python=3.6
    conda activate myenv

    # Install the stable release.
    conda install -c theochem qc-

To install DiverseSelector with pip, you may want to create a virtual environment, and then:

    # Install the stable release.
    pip install qc-

See HTML for full details.