Registering cpds with unknown stereochemistry - Marvin JS

User 563e050f45

13-01-2017 16:58:10

Hello,


We have a problem of registration, which is the same as : https://camel.chemaxon.com/forum/viewpost60565.html


The only difference is that we use Marvin JS. Is there a way to use the Attach Data with Marvin JS ?


Thanks,


Sébastien.

ChemAxon 76c88f5366

16-01-2017 12:31:21

Hi Sebastien, 


Which application you use for the registration?

Best regards,
Eszter 

User 563e050f45

16-01-2017 15:00:48

Hi Ezster,


 


Marvin JS is a plug-in of our LIMS/ELN. It is the product from CoreInformatics.


 


Regards,


Sébastien.

ChemAxon f052bdfe3c

18-01-2017 14:29:38

Hi Sebastian,


Unfortunately, you cannot add attached data to an atom/bond/molecule via Marvin JS UI yet, however we plan this in the future. How urgent this functionality is for you? Would it be enough if you could add this information (data) to the stereocenter atom?


Best regards,


Efi

User 563e050f45

18-01-2017 16:02:24

Hi Efi,


 


Thanks for your response.


We tried to add the information to the stereocenter : but it is ignored by the system.


For example, we registered a 1st compound with one stereocenter. We've added the enhanced stereo "Or1".


We tried to register other compounds with similar structure, and with enhanced stereo "Or1", "Or2", .... And these compounds are considered as duplicate of the 1st compound : these get the same Id.


 


If attached data could be used in Marvin JS, that could be great.


Or, is there another way to handle unknown enantiomers (and atropoisomers) ?


 


We plan to put in Production the use of this tool on february 1st, 2017.


 


Thanks for your help,


Sébastien.