set a reaction rule on amine other than amide

Hi, from the FAQ of reactor, there are two ways to set a rule reacted by amine other than amide. Personally, we like the first one (aminenotamide_rgroup.mrv). As you know, it is difficult to use the smart language for common chemists.

But we can't get the result by using version 5.10.3, which was successful by using version 5.3.7. the process is held on the last page with elapsed time changing

Could you help to check what happen to this latest version?

We have an even simpler solution in the meantime, you can write the name of the functional group in the match expression.

match(amine)

or in reaction rule context:

match(ratom(1), amine, 1)

If the nitrogen atom of your scheme is mapped with number 1 it will match the N atom of the small internal SMARTS dictionary. Press CTRL+SPACE within the match function in the reaction rule editor of the Reactor GUI to see the list of functional groups and their definitions.

I will certainly check the R-group example as well, thanks for the notification.

Thank you very much for prompt reply

we will try as your suggestion, if you have new plan to adjust R-group function, we are happy to wait the new version.

I could reproduce the issue with the example containing the R-group and zero occurence, and my colleagues will get back to you with the results of their investigation.

Gyuri wrote:

I could reproduce the issue with the example containing the R-group and zero occurence, and my colleagues will get back to you with the results of their investigation.

Hi,

I wonder if this problem about R-group and zero occurence has been fixed in new version of 5.11.0.  If ok, we will be very happy to update to the latest version

Appreciate your help

Hi,

Unfortunately, this problem is not solved in version (5.11.0). 

We will get back to you if any progress is made.

Best regards,

Viktoria

Hi,  

I would like to inform you that we have managed to fix the issue.
The fix will be available in version 5.11.4, and will be released around mid November.

Best regards,

Viktoria

vpalfi wrote:

Hi,   I would like to inform you that we have managed to fix the issue. The fix will be available in version 5.11.4, and will be released around mid November. Best regards, Viktoria

Thank you for update, we are testing this R-goup function by using new Verson 5.11.4, glad to find R-Goup and occurrence function do work. but error information  jumped out if we make a limit(aliphatic) to "N" . we attached all the files about testing. The satisfied result can be got by Version 5.4.1.1. could you help to check these fiels?

Thank you again for ongoing support

We will fix the error in 6.1 version.

Sorry for  the late answer.