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User Inputs

The user can load the SMILES string of the molecule of interest and select the following parameters (Figure 1) -

  • Properties to optimize: The model can optimize a variety of properties, which includes QED, SA, Molecular Weight (MW) and logP.
  • Number of samples per molecule: This parameter controls the number of output molecules to be generated
  • Choose Fragment: (optional) Specifies the fragment that should be replaced by the model. If nothing is selected, all fragments are tried out to automatically choose the best options.
MoleculeGEN BioSwap Input ImageMoleculeGEN BioSwap Input Image
Figure 1: Input for BioSwap