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aocr-2.0 Utility Guide
3. The Computation Tool
3.3. Arguments and options
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DISTINCT: Check the box, if only formulas which are different
from all previously obtained formulas have to be added to the generation.
It is often the case. When this option is set the generation will
contain no repetition
-
DOMAIN: This option sets the domain of the points at which
the reaction step rules are applied. The syntax is a comma separated
list of numbers or number intervals n-m. The numbers
of the points are obtained by the option Number
under Edit in the Graphic Composer, when the formula
of the start compounds has been opened.
-
DERIVATION: In this field write the name of the file where
the derivation (synthesis) of the searched compounds
from the start compounds should be saved, if one is found.
This file is requested by Open step in derivation
under File in the Graphic Composer in order to
display the synthesis the program has computed.
The derivation is written as a text file, beginning
with the end product, continuing with the intermediate product
immediately yielding the end product and so on,
until the start compounds. Every step includes
the number of the applied rule or rules and the position
at which they are applied.
-
GENERATION: In this field write the name of the file where
the sequence of all generated products of the computed reaction
should be saved. If a file name is entered in
this field, possibly a very large file is created.
Every product in the sequence can be viewed with the option
Open
product from generation under File
in the Graphic Composer.
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