openchemlib-utils
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    Function getHoseCodesForAtoms

    • Returns the hose code for specific atom numbers

      Parameters

      • originalMolecule: Molecule

        The OCL molecule to be fragmented

      • rootAtoms: number[] = []
      • Optionaloptions: { kind?: number; maxSphereSize?: number; minSphereSize?: number } = {}
        • Optionalkind?: number

          Kind of hose code, default usual sphere

        • OptionalmaxSphereSize?: number

          Largest hose code sphere

        • OptionalminSphereSize?: number

          Smallest hose code sphere

      Returns string[]

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