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Process Automation

Provision of mechanisms to automatise workflows from molecular science and engineering, for example the development of QSAR models.

Challenges:

• the different data formats and types
• incompatible formats of output data sets of one step and input data sets of the successor step
• compute intensive tasks

Solution:

• definition of abstract application and data interfaces
• provision of appropriate data transformation methods
• distribution of data parallel tasks onto available resources
• workflow support within the UNICORE Client.

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