Function combineSmiles

  • combineSmiles(coreSmiles?, fragments?, OCL, options?): Promise<any>

  • Generate molecules and calculate predicted properties form a list of smiles and fragments

    Parameters

    • Optional coreSmiles: string
    • Optional fragments: any

      Array of {smiles,R1,R2,...}

    • OCL: __module

      openchemlib library

    • Optional options: {
          complexity: undefined | boolean;
          onStep: undefined | Function;
      } = {}
      • complexity: undefined | boolean

        returns only the number of molecules to evaluate

      • onStep: undefined | Function

        method to execute each new molecules

    Returns Promise<any>

    promise that resolves to molecules or complexity as a number

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