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.