Reactor

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Reactor is a virtual reaction processing tool, which transforms starting compounds to products according to a given chemical reaction definition. The reaction scheme defines the way that the reactants are converted to products, and additional rules can encode the related knowledge to produce synthetically feasible molecules.

Atoms having changing bonds are marked by so called map numbers on both sides of the reaction arrow. The corresponding atoms on the two sides of the reaction arrow are identified by the same map number, but the atom maps cannot be duplicated on one side. When a map number appears only on one side of the reaction scheme, it marks an orphan atom. An orphan atom on the reactant side is removed, an orphan atom on the product side is added during the reaction.

 

JCReactProductStructure

Displays the resulting product structure, based on the input parameters.

Parameters:

Reaction [Structure, Text]: The generic reaction.

Reactant1 [Structure, Text]: The first reactant.

Reactant2 [Structure, Text](optional): The second reactant.

Product Number [Numeric] (optional): If there are multiple products in the reaction, displays the product for the specified number. If not specified, the first product is displayed.

ProductListNumber [Numeric] (optional): If there are multiple product lists (product possibilities), it displays the product list for the specified number. If not specified, the first product list is displayed.

Reactivity [Text]: Boolean expressions describing natural conditions - these conditions should be satisfied, otherwise the reaction does not take place.

Selectivity [Text]: Real-valued chemical expressions that order products according to their occurrence. The selectivity tolerance determines the acceptance selectivity interval. Products are returned by Reactor only if the difference between their computed selectivity and the maximum selectivity value is within the specified tolerance. The default tolerance is 0.0001 which essentially means that only the maximum selectivity value is accepted. Multiple selectivity rules can be specified by separating the rules with semicolon (;) character without any additional punctuation marks, for example: charge(ratom(2), 'sigma') ; charge(ratom(1), 'sigma'). You can find more information about reaction rules here: http://www.chemaxon.com/jchem/doc/user/reactor_cline.html#rules

Reactant3 [Structure, Text](optional): The third reactant.

Reactant4 [Structure, Text](optional): The fourth reactant.

NOTE: When defining JChem function arguments single quotes should be used instead of double quotes, which may cause conflictions with Excel formula. For instance: charge(ratom(2), 'sigma').

 

JCReactReactionStructure

Displays the reaction structure, based on the input parameters.

Parameters:

Reaction [Structure, Text]: The generic reaction.

Reactant1 [Structure, Text]: The first reactant.

Reactant2 [Structure, Text](optional): The second reactant.

Reactivity [Text]: Boolean expressions describing natural conditions - these conditions should be satisfied, otherwise the reaction does not take place.

Selectivity [Text]: Real-valued chemical expressions that order products according to their occurrence. The selectivity tolerance determines the acceptance selectivity interval. Products are returned by Reactor only if the difference between their computed selectivity and the maximum selectivity value is within the specified tolerance. The default tolerance is 0.0001 which essentially means that only the maximum selectivity value is accepted. Multiple selectivity rules can be specified by separating the rules with semicolon (;) character without any additional punctuation marks, for example: charge(ratom(2), 'sigma') ; charge(ratom(1), 'sigma'). You can find more information about reaction rules here: http://www.chemaxon.com/jchem/doc/user/reactor_cline.html#rules

NOTE: When defining JChem function arguments single quotes should be used instead of double quotes, which may cause conflictions with Excel formula. For instance: charge(ratom(2), 'sigma').

 

Reactant3 [Structure, Text](optional): The third reactant.

Reactant4 [Structure, Text](optional): The fourth reactant.

 

Useful links:

Examples: http://www.chemaxon.com/jchem/examples/reactor/index.html

Rules: http://www.chemaxon.com/jchem/doc/user/Reactor.html#rules

 

Examples

 

Example 1: JCReactProductStructure function constructs a possible product for each reactant pair.

Functions.Reactor.3

 

Insert the "JCReactProductStructure" function with the following parameters:

into the B2 cell.

Functions.Reactor.2

B2=JCReactProductStructure($A$1;$A2;B$1)

 

Copy the function from the B2 cell to the other cells of the B2-G7 range by dragging.

Functions.Reactor.1

 

Constructed products are displayed in the cells of the B2-G7 range.

 

 

Example 2: JCReactProductStructure function constructs multiple products.

Functions.Reactor.6

 

Insert the "JCReactProductStructure" function with the following parameters:

into the B3 cell.

Functions.Reactor.5

B3=JCReactProductStructure($A$1;$B$2;;;A3)

 

Copy the function from the B3 cell to the other cells of the B3-B10 range by dragging.

Functions.Reactor.4

Constructed products are displayed in the cells of the B3-B9 range. There is no product list for number 8 - it means that there are 7 possible products.

 

 

Example 3: JCReactReactionStructure function constructs a possible reaction for each reactant pair.

Functions.Reactor.3

 

Insert the "JCReactReactionStructure" function with the following parameters:

into the B2 cell.

Functions.Reactor.7

B2=JCReactReactionStructure($A$1;$A2;B$1)

 

Copy the function from the B2 cell to the other cells of the B2-G7 range by dragging.

Functions.Reactor.8

Constructed reactions are displayed in the cells of the B2-G7 range.

 


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