Selector: A General Python Library for Diverse Subset Selection

doi:10.1021/acs.jcim.5c01499

Selector: A General Python Library for Diverse Subset Selection

2026-01-27

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AI

F

Fanwang Meng *

M

Marco Martínez González

Abdul Rahman Al Nabulsi

Ramón Alain Miranda‐Quintana *

P

Paul W. Ayers *

F

Farnaz Heidar‐Zadeh *

DOI：10.1021/acs.jcim.5c01499

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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.

Selector: A General Python Library for Diverse Subset Selection

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