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aocr-2.0 Utility Guide

5. How to proceed with the examples

5.2. Decarboxylation reaction

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: mal2.grf (in the directory docs/examples/decarboxylation below the installation base aocr-2.0)

SEARCHED COMPOUNDS: mal1.grf (in the directory docs/examples/decarboxylation below the installation base)

TWO STEPS IN ONE: checked

GENERATION LEVELS: 3-3

RULE APPLICATION BOUND: 5

DISTINCT: checked

DOMAIN: 2,4-10,19,20,27-32

2. Computation

MAIN: continue

GENERATION BOUND: 2000

RULE APPLICATION BOUND: 5

DISTINCT: checked

DOMAIN: 2,4-10,19,20,27-32

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

The program should have found a synthesis!

3. Computation

(The program runs faster, if just those rules used in the previous synthesis are allowed):

MAIN: start

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

START COMPOUNDS: mal2.grf (in the directory docs/examples/decarboxylation below the installation base)

SEARCHED COMPOUNDS: mal1.grf (in the directory docs/examples/decarboxylation below the installation base)

TWO STEPS IN ONE: checked

GENERATION LEVELS: 3-3

RULE APPLICATION BOUND: 0,15:5,17:5,26:5,10:5

DISTINCT: checked

DOMAIN: 2,4-10,19,20,27-32

4. Computation

MAIN: continue

GENERATION BOUND: 2000

RULE APPLICATION BOUND:5

DISTINCT: checked

DOMAIN: 2,4-10,19,20,27-32

DERIVATION: mal.drv (in the directory docs/examples/decarboxylation 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 mal.drv in the directory docs/examples/decarboxylation for the FILE WITH DERIVATION.

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