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 BE ADDED LATER
}
It is recommended to install selector
within a virtual environment. To create a virtual
environment, we can use the venv
module (Python 3.3+,
https://docs.python.org/3/tutorial/venv.html), miniconda
(https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html), or
pipenv
(https://pipenv.pypa.io/en/latest/). We use miniconda
in the following example to create a virtual environment:
# Create and activate qcdevs conda environment (optional, but recommended)
conda create -n qcdevs python=3.11
conda activate qcdevs
To install selector
with pip
, we can install the latest stable release from the Python Package Index (PyPI) as follows:
# Install the stable release.
pip install qc-selector
To download the prebuilt wheel files, visit the PyPI page and GitHub releases.
In addition, we can install the latest development version from the GitHub repository as follows:
# install the latest development version
pip install git+https://github.com/theochem/Selector.git
See https://selector.qcdevs.org for full details.