openchemlib-utils
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    Function getHoseCodesForAtom

    • Returns the hose code for a specific atom number

      Parameters

      • originalMolecule: Molecule
      • rootAtom: number
      • Optionaloptions: {
            isTagged?: boolean;
            kind?: number;
            maxSphereSize?: number;
            minSphereSize?: number;
        } = {}
        • OptionalisTagged?: boolean

          Specify is the atom is already tagged

        • 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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