The Computation Tool is a Java user friendly interface to the organic reaction computation program. Normally a user prepares with the Graphic Composer the input consisting of the formulas for the start and searched compounds and of the list of reaction step rules before beginning to compute with the tool.

The Computation Tool has essentially two operating modes. These two modes can be selected from the MAIN list.

In the start mode the tool expects a file containing a formula for the STARTING COMPOUNDS, a file containing a formula for the SEARCHED COMPOUNDS and a file containing a list of reaction step rules to form the LIST OF RULES.

In the continue mode no arguments are required.

Both modes accept the same options.

When the start instruction is entered formulas are initially generated from the start compounds. The computation generates formulas from every formula in the generation following the given rules until a termination condition is fulfilled. A termination condition is for example given when the searched compounds are found in a generated formula. This is the case if they have an isomorphic image in the generated formula.

For each reaction step rule in the LIST OF RULES the program attempts to find the matching images in the formula of the generation where it is positioned at. Whenever it finds such an image it applies the specified bond or charge movements.

With the continue instruction the previous generation is resumed at the previous position.

Figure 3.1 above shows the generated sequence: The formulas n+m, n+m+1 are obtained from the formula n of generated compounds by the application of a rule at some position in formula n.