Reactor production standardization

Some production standardizations are common, but they are not included in the default Reactor Production Standardization list (I checked from the Reactor 5.2-> Advanced options->Production Standardization->Edit).





For example,





We had mannully written production standardization rules for the following products transformed from,





   SH


   |


R-C-OH


   H





to,





R-C=O


   H





And for the following products transformed from,


   OH


   |


R-C-OH


   H





to,





R-C=O


   H





As well as products transformed from,





          OH


         /


R-C=C


         \


          OH


to,








R-C-C=O


       OH








Since they are all spontaneous transformations, it may be great to include some rules like these into the default Reactor production standardization list, make them optional, and it would simply the developer's code for production standardization. I am looking to hear any suggestions about this. Thanks.

It is a good idea to add these kind of transforms to a reusable configuration file. I attached it here. Thank you for the idea.


The first is a dehydration reaction (you first two examples in one transform), the second one is a subtype of enol-oxo tautomerisation.





I would wire it in Reactor, however. Reactant standardization belongs to the reaction (available in the reaction editor) because the reactants can come from various sources, you might need to convert the input molecules to a certain mesomeric or tautomeric forms as expected by the current reaction scheme.





However, no need for product standardization in the reaction editor, because the products will be converted precisely by the reaction scheme (that naturally standardizes them). The product standardization in the reactor is provided for the beautification of the output. It usually depends on the standards of a certain company (i.e. aromatization), so that is not the directly linked to the reaction.

Quote:

It is a good idea to add these kind of transforms to a reusable configuration file. I attached it here. Thank you for the idea. The first is a dehydration reaction (you first two examples in one transform), the second one is a subtype of enol-oxo tautomerisation. I would wire it in Reactor, however. Reactant standardization belongs to the reaction (available in the reaction editor) because the reactants can come from various sources, you might need to convert the input molecules to a certain mesomeric or tautomeric forms as expected by the current reaction scheme. However, no need for product standardization in the reaction editor, because the products will be converted precisely by the reaction scheme (that naturally standardizes them). The product standardization in the reactor is provided for the beautification of the output. It usually depends on the standards of a certain company (i.e. aromatization), so that is not the directly linked to the reaction.

Thanks Gyuri! I agree the configuration file should be separated from the production standardization. In terms of production standardization, Reactor is to beautify the outputs, but in our system, it refers to some productions transfermations. Sorry for the confusing in my words.





The configuration file attached in your thread is neat! Does Chemaxon have more such configuration files, or a "configuration library"?





- Jeff

There is a brand new page for this purpose here.

Quote:

There is a brand new page for this purpose here.

.These files look great. Thanks Gyuri!