Function combineSmiles

  • combineSmiles(
        coreSmiles: string,
        fragments: any[],
        OCL: __module,
        options?: { complexity?: boolean; onStep?: Function },
    ): Promise<any>

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

    Parameters

    • coreSmiles: string
    • fragments: any[]

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

    • OCL: __module

      openchemlib library

    • Optionaloptions: { complexity?: boolean; onStep?: Function } = {}

      Options

      • Optionalcomplexity?: boolean

        returns only the number of molecules to evaluate

      • OptionalonStep?: Function

        method to execute each new molecules

    Returns Promise<any>

    promise that resolves to molecules or complexity as a number

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