Function getConnectivityMatrix

Parameters

• molecule: Molecule
• Optionaloptions: {
      atomicNo?: boolean;
      mass?: boolean;
      negativeAtomicNo?: boolean;
      pathLength?: boolean;
      sdt?: boolean;
      sdta?: boolean;
  } = {}

  • OptionalatomicNo?: boolean

    set the atomic number of the atom on diagonal

  • Optionalmass?: boolean

    set the nominal mass of the atoms on diagonal

  • OptionalnegativeAtomicNo?: boolean

    set the atomic number * -1 of the atom on diagonal

  • OptionalpathLength?: boolean

    get the path length between atoms

  • Optionalsdt?: boolean

    set 1, 2 or 3 depending if single, double or triple bond

  • Optionalsdta?: boolean

    set 1, 2, 3 or 4 depending if single, double, triple or aromatic bond