Methods

  • This method determines the largest mapping number in use (maxMapNo), creates a boolean array[maxMapNo+1], and within this array flags every mapping number that refers to atoms, which change bonds in the course of the reaction. Mapped atoms that are connected to unpammed atoms are also considered being part of the reaction center. If the reaction is unmapped or has no reactants or products, then null is returned.

    Returns boolean[]

  • Removes mapping numbers that are only used on one side of the reaction. Throws an exception if duplicate mapping numbers occur in reactants or products.

    Returns void