Abstract

Featured Application: Cheminformatics is an emerging discipline of chemistry, and software engineering has a central role in this multidisciplinary research field. The background of cheminformatics is industry driven and has mainly produced closed-software solutions. However, the development of the field requires open-source technology. The purpose of this article is to explore the rationales behind open-source software development in cheminformatics. The acquired knowledge is important for the field in general from an intrinsic perspective, but it is particularly interesting from a cheminformatics education perspective. Through an understanding of reasons why open-source development is being carried out in cheminformatics, the field can build educational objectives through research-based knowledge. This qualitative research explored the rationales of open-source development in cheminformatics. The objective was to promote open science by mapping out and categorizing the reasons why open-source development is being carried out. This topic is important because cheminformatics has an industrial background and open-source is the key solution in promoting the growth of cheminformatics as an independent academic field. The data consisted of 87 research articles that were analyzed using qualitative content analysis. The analysis produced six rationale categories: (1) Develop New Software, (2) Update Current Features, Tools, or Processes, (3) Improve Usability, (4) Support Open-source Development and Open Science, (5) Fulfill Chemical Information Needs, and (6) Support Chemistry Learning and Teaching. This classification can be used in designing rationales for future software development projects, which is one of the largest research areas in cheminformatics. In particular, there is a need to develop cheminformatics education for which software development can serve as an interesting multidisciplinary framework. © 2023 by the authors.