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aocr-2.0 Web Utility Guide

4. How to proceed with the examples

4.6. Synthesis of lanosterol

Select squalene from Open preprepared compounds under File in the Composer. When the formula appears press Save start. Now select lanosterol. When the formula is displayed press Save searched.

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

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

The program should have found a synthesis!

5. Computation

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

MAIN: start

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

The program should have found a synthesis!

Under Settings / Redraw in the Composer set Bound to 800, Step to 30, Maximum bond to 100 and Minimum angle to 30.

To view the synthesis choose Open step in derivation from File in the Graphic Composer.

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