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SET UP A NEW ANALYSIS

When you begin to use the software, we recommend that you experiment with the same molecule, so that you can see how changes in analysis settings affect your results. The molecule used throughout this manual is sitagliptin, SMILES string:

N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F

 

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