isotope problem

User 901239a4c9

20-05-2016 02:07:48

When I tried to enter CD3Br, and CD2HBr, CDH2Br, the software consider these three are same structure. How to avoid this problem? thanks.

ChemAxon 206bfdcce5

20-05-2016 06:18:56

Dear Qianying,


in my environment I had no problems to distinguish between the isotopes.


I have simply entered the structures as new rows and even when the structure entity did not allow to insert duplicates, I was able to enter all of them. I used the embedded Marvin Sketch to add methane, then replaced one hydrogen with bromine and up to all three hydrogens with deuterium using the Atom > Isotope menu of Marvin.


I hope this helps.


Best regards,


Karla

User 901239a4c9

26-05-2016 01:47:59

I can't add CDH2Br, CD3Br.

ChemAxon 206bfdcce5

27-05-2016 11:22:19

Dear Qianying,


these limitations on inserting depend a lot on your settings of the table. Is it possible that you have the table set to ignore the isotopes when checking for duplicates?


What are the table settings, is there any standartizer present and active?


In pure IJC table with duplicate filtering on, the isotopes are not considered as the same atoms.


Best regards,


Karla