theochem / Selector

Methods for selecting diverse (molecular) database.

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{
}

Installation

To install selector 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 selector 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.