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aocr-2.0 Utility Guide

5. How to proceed with the examples

5.6. Synthesis of lanosterol

Set the Computation Tool in the following way, where no indication means to leave the field empty or the box unchecked:

1. Computation

MAIN: start

LIST OF RULES: Refer to the beginnig of this chapter.

START COMPOUNDS: squalene.grf (in the directory docs/examples/lanosterol below the installation base aocr-2.0)

SEARCHED COMPOUNDS: lanosterol.rel (in the directory docs/examples/lanosterol below the installation base)

TWO STEPS IN ONE: checked

GENERATION LEVELS: 2-1

RULE APPLICATION BOUND: 8

DOMAIN: 0-9,50

2. Computation

MAIN: continue

TWO STEPS IN ONE: checked

GENERATION LEVELS: 3-2

RULE APPLICATION BOUND: 8

DOMAIN: 8-17,50,49

3. Computation

MAIN: continue

TWO STEPS IN ONE: checked

GENERATION LEVELS: 3-5

RULE APPLICATION BOUND: 8

DOMAIN: 8-17,42,43,49,50,58,56

4. Computation

MAIN: continue

GENERATION LEVELS: 6-6

RULE APPLICATION BOUND: 8

DOMAIN: 8-17,42,43,49,50,58,56

DERIVATION: (for example) lan1.drv (in the directory docs/examples/lanosterol below the installation base)

The program should have found a synthesis!

5. Computation

(by involving only two domains instead of three and restrictingthe set of rules):

MAIN: start

LIST OF RULES: Refer to the beginnig of this chapter.

START COMPOUNDS: squalene.grf (in the directory docs/examples/lanosterol below the installation base)

SEARCHED COMPOUNDS: lanosterol.rel (in the directory docs/examples/lanosterol below the installation base)

TWO STEPS IN ONE: checked

GENERATION LEVELS: 3-2

RULE APPLICATION BOUND: 8

DISTINCT: checked

DOMAIN: 0-17,50,49

6. Computation

MAIN: continue

TWO STEPS IN ONE: checked

GENERATION LEVELS: 3-5

RULE APPLICATION BOUND: 0,21:8,28:8,1:8,5:8

DISTINCT: checked

DOMAIN: 8-17,42,43,49,50,58,56

7. Computation

MAIN: continue

GENERATION LEVELS: 6-6

RULE APPLICATION BOUND: 0,21:8,28:8,1:8,5:8

DOMAIN: 8-17,42,43,49,50,58,56

DERIVATION: (for example) lan2.drv (in the directory docs/examples/lanosterol below the installation base)

The program should have found a synthesis!

To view the synthesis choose Open step in derivation from File in the Graphic Composer and enter lan1.drv in the directory docs/examples/lanosterol for the FILE WITH DERIVATION.

Proceed in the same way for the derivation lan2.drv.

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