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Output

Molecule Visualisation Dashboard​

Once the user clicks on Visualise Results (in Figure 2), the visualisation dashboard (fig 3) is loaded. It supports the following functionalities:

  • Columns: User-friendly interface to show/hide selected properties
  • Filters: The user can apply column-wise filters to each of the columns
  • Density: The user can change the compactness of the table
  • Export: to download the output molecules as a .csv file
  • Grid View: Comfortable Visualisation of the generated molecule
  • “Predictions table” contains the following columns:
    • SMILES: The SMILES string of generated molecules
    • 2D-Representation: the 2d structure of the molecule as shown below
    • Actions: The button(Pen) in each row to load the molecule in MolBench is provided.
MoleculeGEN Hopper Ouput

Figure 3: Results table

  • Grid View: The grid view shows the molecule structure tiles(Figure 4).
MoleculeGEN Hopper Ouput

Figure 4: Grid view

  • Back: - It takes the user back to the main page of the Hopper