Reagent Definition GeneratorΒΆ

Generates a reagent definition from a set of exemplars that can be incorporated into a reaction definition file

Extra Required Parameters

  • Input Dataset (data_source) : The dataset(s) to read records from
  • Molecule Field for Exemplar Data (Field Type: Chem.Mol) : The fieldname of the molecule in the exemplars input
  • Reagent Name (string) : The reagent name to include with the definition
    Default: REAGENT_NAME
  • Reaction Name (string) : The reaction name to include with the definition
    Default: REACTION_NAME