# Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales
## 2 Open-Source Software Development in Chemistry  
As mentioned, one major reason hindering the development of cheminformatics as an academic field has been its industry-driven background [4; 17]. Cheminformatics has been used especially in drug discovery by the medical industry [8]. However, during the last two decades, cheminformatics has grown into an independent chemistry sub-discipline with academic objectives and research traditions growing alongside the industrial tradition [18]. In contrast to industrial cheminformatics research that mainly produces closed software, the key idea behind academic cheminformatics research is open science, which means open access to the literature, data, standards, and source code [19]. The closed approach is understandable for industrial stakeholders, but in an academic cheminformatics context, a closed approach makes it impossible to reproduce research settings and verify test results. This approach is against scientific practices, and [PERSON] [9] suggests that access to data and source code should be a standard practice in the chemical research literature. [PERSON] et al. [20] partly disagree with [PERSON] [9]. They agree that models and algorithms can be considered as scientific results and therefore published openly for peer-review. However, they argue that scientific software is a product which contains intellectual property rights and should not be published open by default. In addition, they highlight that professional software development includes time-consuming phases such as testing and documenting that are difficult to conduct without hired employees. [PERSON] [21] disagrees with [PERSON] et al. [20]; [PERSON] pointed out that all available code is produced via tax money to some extent. In conclusion, all these perspectives have solid arguments; the scientific discussion around chemistry FOSS is very active. Open science practices for chemistry have been developed systematically over two decades. For example, the Blue Obelisk movement made important contributions in 2005-2011 to bring together researchers to develop open data procedures, open-source software, and open standards (e.g., Chemical Markup Language, InChI, OpenSMILES, and QSAR-ML) as resources for the chemistry community [19]. A recent perspective paper makes an important contribution to defining FOSS and evaluating its educational possibilities and challenges in the context of educational computational chemistry [7]. In their article, [PERSON] and [PERSON] define the following three main criteria for FOSS: it can be freely used, modified, and redistributed by anyone. Their definition emphasizes the demand for freedom but also fulfills the other demands for open software [22; 23]. Note that in this article, free software and open software are considered synonymous. In addition to reproducibility, FOSS has many practical advantages. First, it lowers research costs. Scholars can reuse software components in building their own solutions. Second, FOSS is an open declaration of skills and time spent on a project, which can be included in a CV [9]. A FOSS project may also be much more versatile and offer freedom for creative programmers and software architects, and can possibly lead to future job offersin commercial companies [24; 25]. Altogether, it seems that intrinsic motivation is a strong factor behind open-source development. [PERSON] et al. [26] have summarized three initiators for intrinsic motivation: (1) a need for particular software or feature, (2) a possibility to have fun in a creative project, or (3) a desire to give a gift to the developer community that supports the public good. In education, open-source projects have been used as an educational context. For example, [PERSON] [27] studied the benefits of using open-source software in final degree projects. He found out that open-source projects offer practical real-world software engineering examples that increase students' skills, knowledge, and confidence. In addition, students can include the project contribution to their portfolio.