A Containerization Framework for Bioinformatics Software to Advance Scalability, Portability, and Maintainability

Rapid advancements in structural bioinformatics result in short software lifespans due to issues with scalability, portability and maintainability. In many cases, researchers aim to distribute scientific software as part of a research project but lack the development resources to maintain a robust web application server. Here, we introduce a web application framework and example that takes advantage of containers and the virtualization capabilities associated with them, and present an example application as a template. We contain the full web application in a container, which packages all the code and dependencies required for the software. The application itself is built specifically for structural bioinformatics, with a front end GUI and molecular viewer as well as a back end that can be altered to run arbitrary software tools. The container, which is a snapshot of the software, limits the effort required for porting and maintaining the software. At the same time, the architecture we introduce streamlines the process of starting a web server for programmers that are not web developers. Finally, for computationally intensive work, the container transfers computing costs to users in a pay-as-you-use model. An example of the web application implementation built in a container can be found in section 5.