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The molecular fragment cheminformatics roadmap consists of four consecutive building blocks: An adequate fragment structure representation (1), defined operations on these fragment structures (2), the description of compartments with defined compositions and structural alignments (3), and the graphical setup and analysis of a whole simulation box (4).
An MFC roadmap consists of four consecutive building blocks above the MFD kernel (see Figure 1): An adequate fragment structure representation (1), a defined set of operations on these fragment structures (2), the description of compartments with defined compositions and structural alignments (3) and the graphical setup and analysis of a whole simulation box (4).
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