# Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales
## 4 Results
### Develop New Software  
There is a need to design software if scholars feel that a certain type of software does not exist. The lack of available solutions can focus on general or more specific needs. An example from a more general need would be the development of an open-source software alternative, mobile version, or a comprehensive solution that is unifying (such as features, databases, platforms, or frameworks). * There is no available open-source alternative. * _\"Despite these efforts, no general purpose deterministic structure generator has been developed in an open source format so far.\"_[39]
* There is a need for, e.g., cross-platform, cross-database, and web-based mobile solutions that are not available. * _\"The increasing number of organic and inorganic structures promotes the development of the \"Big Data\" in chemistry and material science, and raises the need for cross-platform and web-based methods to search, view and edit structures.\"_[41] \begin{table}
\begin{tabular}{c c c} \hline \hline
**Original Expression** & **Sub-Category** & **Main Category** \\ \hline _“Despite these efforts, no general_ & & \\ _purpose deterministic structure_ & No available open-source_ & Develop New \\ _generator has been developed in an_ & & \\ _open source format so far.”_[39] & & \\ \hline _“The ChemoPy package aims at_ & & \\ _providing the user with_ & & \\ _comprehensive implementations of_ & & \\ _these descriptors in a unified_ & & \\ _framework to allow easy and_ & & \\ _transparent computation.”_[40] & & \\ \hline \hline \end{tabular}
\end{table} 
Table 1: Analysis procedure. * There is a lack of software for certain chemical tasks. _\"However, for specific requirements of in-house databases and processes no such solutions exist.\"_[42] An example of a specific need would be to design software for implementing new features, tools, or processes:
* Features such as advanced search features, annotation of search results or the inter-conversion of chemical files. _\"A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto standards have arisen (for example, SMILES format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats (0D versus 3D, for example), and competition between software along with a lack of vendor neutral formats.\"_[10]
* Tools for, e.g., importing, exporting, editing, and visualization. _\"The field of molecular graphics is dominated by viewers with little or no editing capabilities,...\"_[43]
* Processes, e.g., based on open file formats, programmatic file conversion, or process automation for decreasing manual work. _\"The success of implementing Jmol SMILES and Jmol SMARTS within Jmol simply provides an example of the continued power of SMILES and SMARTS in the cheminformatics open-source community.\"_[44] _\"Processing a large number of compounds through the scheme can be a time-intensive activity, in an effort to automate such evaluations...\"_[45]  
With these specific needs, there are already other software alternatives, but scholars have experienced challenges in using them, such as software bugs, slow performance, or poor architecture with, e.g., databases. The rationale can also relate to improving the research infrastructure if there are only closed-license options available that are expensive and prevent software development. * Software bugs, slow performance, or poor architecture. _\"However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints.\"_[46]
* Specific needs, such as limited database options or need for workflows for sensitive data.