Reactor is a tool that lets you perform reaction based enumeration in an Instant JChem database. It can be used to build and analyse combinatorial libraries.
The use of Reactor is very simple and straightforward, on this page we'll give you a short guidance.
Please note that using Reactor in Instant JChem is only possible if you have the Reactor license purchased and installed.
In the reaction window follow the following steps:
If you have carried out any substructure or other query to narrow your library, you can load the resulting lists as input reactants for the enumeration process. To do so, you have to save the search hits in a list first. To learn more about the query and list management see List & Queries help page.
Select the reaction run mode :
Sequential (only same indexed molecules are reacted)
Combinatorial (all molecules loaded as reactant 1 get reacted with all molecules loaded as reactant 2). You can also set up which products you would like to add to the output. Options are:
Product[n] with n=1.. number of products in the reaction equation
Optionally you can configure some advanced setting if you expand the Advanced options menu. These options include:
Ratio : setting the stoichiometry of the reaction in case of more than one reagents. The numbers defining the stoichiometric ratio must follow the order of the reactants in the reaction equation.
Generate Unsuccessful Reactions : an empty table entry is created for reactions yielding no products
Unambiguous Only : do not process reactions providing isomers
Ignore Reaction Rules : selected reaction rules can be ignored. Leaving the check-boxes empty means that the corresponding reaction rule will be applied.
While reaction enumeration is processing, a Stop button appears in the place of the Execute button.
At the bottom a progress bar is displayed.