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{selector_library,
author = {Meng, Fanwang and Martínez González, Marco and Chuiko, Valerii and Tehrani, Alireza and Al Nabulsi, Abdul Rahman and Broscius, Abigail and Khaleel, Hasan and López-P{\'e}rez, Kenneth and Miranda-Quintana, Ramón Alain and Ayers, Paul W. and Heidar-Zadeh, Farnaz},
title = {Selector: A General Python Library for Diverse Subset Selection},
journal = {Journal of Chemical Information and Modeling},
volume = {0},
number = {0},
pages = {null},
year = {0},
doi = {10.1021/acs.jcim.5c01499},
note ={PMID: 41591801},
URL = {https://doi.org/10.1021/acs.jcim.5c01499}
}

Web Server

We have a web server for the selector library at https://huggingface.co/spaces/QCDevs/Selector. For small and prototype datasets, you can use the web server to select a diverse subset of your dataset and compute the diversity metrics, where you can download the selected subset and the computed diversity metrics.

Installation

It is recommended to install selector within a virtual environment. To create a virtual environment, we can use the venv module (Python 3.9+, 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/).

Installing from PyPI

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

Installing from The Prebuild Wheel Files

To download the prebuilt wheel files, visit the PyPI page and GitHub releases.

# download the wheel file first to your local machine
# then install the wheel file
pip install file_path/qc_selector-0.1.0-py3-none-any.whl

Installing from the Source Code

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

We can also clone the repository to access the latest development version, test it and install it as follows:

# clone the repository
git clone git@github.com:theochem/Selector.git

# change into the working directory
cd Selector
# run the tests
python -m pytest .

# install the package
pip install .

More

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