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{
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Installation

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

    # Create and activate qcdevs conda environment (optional, but recommended)
    conda create -n qcdevs python=3.10
    conda activate qcdevs

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

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

    # Install the stable release.
    pip install qc-selector

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