User Inputs

Sample files for testing the module can be downloaded from the “Download Sample” link in the red box

1. Input 1:
   1. CSV file containing molecule SMILES column on which optimisation has to be done
   2. To select a CSV file for upload click on the browse button in the orange box
   3. If the file was uploaded mistakenly, the user may click the bin icon in the pink box to delete the file
   4. Select the name of the column containing molecule SMILES to be optimised in the SMILES Column Header
      –OR–
2. Single Molecule SMILES string
3. Input 2:
   1. Select the property (from the options mentioned above) to be optimised using the leader molecule
4. Input 3:
   1. Total Number of Molecules to be generated.
      • The number of molecules generated will be approximately close to this number
5. Submit Job: Once the user has passed these relevant inputs, pressing the “Submit” button submits the job in the green box

Figure 1: Description of Leader Dashboard