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aocr-2.0 Utility Guide

3. The Computation Tool

3.3. Arguments and options

Under MS Windows 98 the Computation Tool does not support file or directory names which are longer than 8 characters. These restrictions do not apply to Windows 2000/XP. With Windows 98 the DOS name of files or directories should be used in the path names entered in the fields LIST OF RULES, START COMPOUNDS, SEARCHED COMPOUNDS, DERIVATION, GENERATION. The DOS name for names longer than 8 characters is formed by the first 6, non blank characters, followed by ~ and a number, usually 1, if only one name begins with these first 6 characters. The DOS name can be found by opening the property window for the file or folder.
  • MAIN: Choose start to begin a new reaction computation. Choose continue to proceed with the previous one at the previous position. When continue is chosen, the fields with the list of rules, the start compounds and the searched compounds are ignored.
  • LIST OF RULES: In this field write the name of the file containing the list of reaction step rules.
  • START COMPOUNDS: In this field write the name of the file containing the formula of the initial compounds of the synthesis.
  • SEARCHED COMPOUNDS: In this field write the name of the file containing the formula of the target compounds that should be synthesized.

The following computation parameters are all optional.

  • TWO STEPS IN ONE: Check the box to make a computation step the result of two consecutive reaction step rule applications. The computation proceeds faster, but it skips the reaction step levels 1, 3, 5,... Therefore there is the possibility that the searched product is not found.
  • GENERATION BOUND: If the GENERATION LEVELS are set, this option has no effect. Otherwise, it sets the highest index of a generated product from which the generation will occur. This option is a way (GENERATION LEVELS is another one) to limit the length of the calculation. Since continuation is possible there is no need to do a big chunk at one time. When GENERATION BOUND is set to a number, all formulas will be generated from a formula with a lower number than the one set. For example if GENERATION BOUND is set to 1, generation will happen only from the formula of the start compounds (that has number 0). If it is set to 10, formulas will be generated only from the first 10 (0-9) obtained products.

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