SMUT preview

• input a SMILES string

• prompt user for number of iterations

• prompt for atoms/groups to insert, with relative probabilities

  • C, N, =N, S, =S, =O, OH and COOH groups, benzene and cyclohexane rings and user-defined groups currently implemented
  • other restrictions being implemented

• randomly insert the atoms/groups into the input SMILES string

  • Check for validity of generated SMILES string
  • Check for compliance with Lipinski’s rules

• reseed every ten generations

• list of strings generated is piped to RECON

• RECON descriptors used in a PLS model to predict response

• Winner(s) used to generate further mutations

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