Function getHoseCodesAndInfo

  • getHoseCodesAndInfo(molecule, options?): {
        diaIDs: undefined | any[];
        distanceMatrix: any[];
        hoses: any[];
        moleculeWithHydrogens: Molecule;
        molfile: string;
        molfileWithH: string;
    }

  • Returns an object containing a molfile, molfile with hydrogens, hoses codes and optionally the diaIDs and the diaIDs The map allows to reload properties assigned to the atom molfile Please take care than numbering of atoms starts at 0 !

    Parameters

    • molecule: Molecule
    • Optional options: {
          atomLabels: undefined | string[];
          calculateDiastereotopicIDs: undefined | boolean;
          maxSphereSize: undefined | number;
          minSphereSize: undefined | number;
      } = {}
      • atomLabels: undefined | string[]
      • calculateDiastereotopicIDs: undefined | boolean
      • maxSphereSize: undefined | number
      • minSphereSize: undefined | number

    Returns {
        diaIDs: undefined | any[];
        distanceMatrix: any[];
        hoses: any[];
        moleculeWithHydrogens: Molecule;
        molfile: string;
        molfileWithH: string;
    }

    • diaIDs: undefined | any[]
    • distanceMatrix: any[]
    • hoses: any[]
    • moleculeWithHydrogens: Molecule
    • molfile: string
    • molfileWithH: string

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