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
# current conda release is not ready yet
# conda install -c theochem qc-selector
# install the development version
pip install git+https://github.com/theochem/Selector.git
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.