The main objective of these developments is to establish a software platform offering a unified way for efficient storage, retrieval and managment of 3D data coming from in-silico applications. As a whole, it is a consistent environment for data analysis, archiving modeling data by integrating them into a biomolecular databases and (semi)-automated execusion of in-silico protocols.
Conceptually, the execusion environment encompasses two essential components:
In practice, the entire system is based on the client-server architecture. The Storage Layer should ensure the simple access method for querying, retrieving and storing data. The Database system has been designed to orginize data relationally in a way which enables an efficient management of stored datasets with MySQL as a database server. It ensures the integrity and consistency of data. Python implementation of the Data Managment Component provides an abstract layer with simple access method for storing, querying and retrieving data. Fully programmable Python scripting language environment with available, mature post-proccessing tools for visualisation and simulation creates the User Analysis Component.