Process Automation

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


  • 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


  • 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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