The selector library provides methods for selecting a diverse subset of a (molecular) dataset.
Please use the following citation in any publication using the selector library:
@article{
}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-selectorTo install selector with pip, you may want to create a
virtual environment, and then:
# Install the stable release.
pip install qc-selectorSee https://selector.qcdevs.org for full details.
