Function getHoseCodesFromDiastereotopicID

Parameters

• molecule: Molecule

  The OCL molecule to process.
• options: {
      allowedCustomLabels?: string[];
      kind?: number;
      maxSphereSize?: number;
      minSphereSize?: number;
      rootAtoms?: number[];
      tagAtomFct?: Function;
      tagAtoms?: number[];
  } = {}

  Options for generating hose codes.

  • OptionalallowedCustomLabels?: string[]

    Array of the custom labels that are considered as root atoms. By default all atoms having a customLabel

  • Optionalkind?: number

    Kind of hose code, default usual sphere

  • OptionalmaxSphereSize?: number

    Largest hose code sphere

  • OptionalminSphereSize?: number

    Smallest hose code sphere

  • OptionalrootAtoms?: number[]

    Array of atom from which we should start to create the HOSE. By default we will used the taggedAtoms

  • OptionaltagAtomFct?: Function

    Function to tag an atom as root atom. By default it is defined internal

  • OptionaltagAtoms?: number[]

    Array of atom indices to tag as root atoms