<tt>Selector</tt> : A General Python Library for Diverse Subset Selection

Selector is a free, open-source Python library for selecting diverse subsets from any dataset, making it a versatile tool across a wide range of application domains. Selector implements different subset sampling algorithms based on sample distance, similarity, and spatial partitioning along with metrics to quantify subset diversity. It is flexible and integrates seamlessly with popular Python libraries such as Scikit-Learn, demonstrating the interoperability of the implemented algorithms with data analysis workflows. Selector is an operating-system-agnostic, accessible, and easily extensible package designed with modern software development practices, including version control, unit testing, and continuous integration. Interactive quick-start notebooks, which are also web-accessible, provide user-friendly tutorials for all skill levels, showcasing applications in computational chemistry, drug discovery, and chemical library design. Additionally, a web interface has been developed that allows users to easily upload datasets, configure sampling settings, and run subset selection algorithms with no programming required. This work serves as the official release note for the Selector package, offering a technical overview of its features, use cases, and development practices that ensure its quality and maintainability.

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Institutions

Publication Details

Journal
Journal of Chemical Information and Modeling
Published
2026-01-27
DOI
https://doi.org/10.1021/acs.jcim.5c01499
Citations
1
Primary Topic
Computational Drug Discovery Methods
Type
article
Field-Weighted Citation Impact
45.17
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article

<tt>Selector</tt> : A General Python Library for Diverse Subset Selection

Abigail Broscius, Kenneth López-Pérez, Paul W. Ayers, Farnaz Heidar-Zadeh et al.
1 citations
Journal of Chemical Information and Modeling
Computational Drug Discovery Methods
45.17
article

<tt>Selector</tt> : A General Python Library for Diverse Subset Selection

Abigail Broscius, Kenneth López-Pérez, Paul W. Ayers, Farnaz Heidar-Zadeh, Marco Martínez González, Abdul Rahman Al Nabulsi, Hasan Khaleel, Ramón Alain Miranda-Quintana, Alireza Tehrani, Valerii Chuiko, Fanwang Meng
article en
1 citations

Abstract

Selector is a free, open-source Python library for selecting diverse subsets from any dataset, making it a versatile tool across a wide range of application domains. Selector implements different subset sampling algorithms based on sample distance, similarity, and spatial partitioning along with metrics to quantify subset diversity. It is flexible and integrates seamlessly with popular Python libraries such as Scikit-Learn, demonstrating the interoperability of the implemented algorithms with data analysis workflows. Selector is an operating-system-agnostic, accessible, and easily extensible package designed with modern software development practices, including version control, unit testing, and continuous integration. Interactive quick-start notebooks, which are also web-accessible, provide user-friendly tutorials for all skill levels, showcasing applications in computational chemistry, drug discovery, and chemical library design. Additionally, a web interface has been developed that allows users to easily upload datasets, configure sampling settings, and run subset selection algorithms with no programming required. This work serves as the official release note for the Selector package, offering a technical overview of its features, use cases, and development practices that ensure its quality and maintainability.

Journal of Chemical Information and ModelingVol. 66(3)
Queen's University (CA), University of Florida (US), McMaster University (CA)
Openalex Percentile: Top 1%
Computational Drug Discovery Methods
45.17
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