Use enhanced stereo and additional data in the reaction rule

User cdc1fd6fff

30-10-2014 08:08:01

Hi, we didn't get the satisfied results when we added the enhanced stereo and data information into product side of reaction rule. please see the attached file.


a. the number in the enhanced stereo changed from 1 to 2


b. the additional data didn't show.


we are wondering whether the reactor support adding the enhanced stereo or data in the reaction rule?


 


reactor version: 6.2.2

ChemAxon e08c317633

30-10-2014 10:53:43

Adding enhanced stereo information to reaction scheme is supported by Reactor.











xj0530 wrote:

a. the number in the enhanced stereo changed from 1 to 2



It's a bug in Reactor, but it's not a serious one..The enhanced stereo group numbering starts from 2 (and2, or2) instead of 1 (and1, or1) in Reactor results. "and2" and "or2" labels are just enhanced stereo group identifiers, so it doesn't matter what is their id; as long as the group members get the same identifier the result will be chemically correct. However, it doesn't look pretty, and we will fix it.











xj0530 wrote:

b. the additional data didn't show.



What kind of additional data didn't show? Could you attach the reaction scheme, the input reactant(s) and the expected output in mrv or rdf/sdf files?


Does this refer to "a=relative"? Is it a property / sdf field? 

User cdc1fd6fff

03-11-2014 01:20:39

please see attached file

ChemAxon e08c317633

03-11-2014 17:12:25

I checked the file, "a = relative" is represented with attached data. Reactor does not handle attached data information in reaction scheme, so the data is not added to generated products. There is no plan to support attached data handling in the future.


Enhanced stereo group numbering bug has been fix. The fixed version will be available within a week.