Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales

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.

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