Implementation of a Python library for offline utilisation of the VirtualChemistry webserver

Abstract: This thesis discusses the implementation of a Python library, developed to provide an offline alternative to the VirtualChemistry.org website. The Python library interacts with a REST API that allows access to the Alexandria database used in VirtualChemistry.org. The REST API includes various endpoints built using the Express framework in Node.js. The implementation of the Python library involved two main steps: documenting the API and writing the library. The API documentation process included identifying all the endpoints, determining their parameters and response formats, and writing documentation for each individual endpoint. The Python library was implemented by establishing a connection between the library and the API server using the requests library. The library class, named Molecular, encapsulates various methods representing different API endpoints. The architectural design of the library follows a client-server model, where the Python library acts as the client interacting with the server-side. The library's functionality was assessed by comparing it to the website's functionality, highlighting the differences and similarities between them. The library was evaluated in terms of its functionality, error handling, performance and documentation. Overall, the implemented Python library successfully interacts with the API for the molecular database, providing users with a convenient and efficient offline alternative to using the VirtualChemistry.org website.