stereoisomer generation looses salt

User 3afdb4ab90

16-11-2012 20:57:47

This sql

select  jc_evaluate_x('Br.C(F)(N)C','chemTerms:stereoisomer(0)') from dual;

gives me this result: C[C@@H](N)F

The output has lost the Br salt.  I think the output should retain ALL the atoms of the input.  Is there some option I need to use to do this?

Thanks  -TJ

ChemAxon aa7c50abf8

19-11-2012 15:26:51

Hi have moved this topic to the appropriate forum:


[pkovacs@zadig [trunk]/.*/jchemsite]$ ./bin/evaluate -e 'stereoisomer(0)' 'Br.C(F)(N)C'



ChemAxon e08c317633

22-11-2012 17:05:16

Stereoisomer calculation returns the stereoisomers of the largest fragment only. The reason of this is to avoid generating the combinations of multiple stereoisomers.

We will consider to introduce an option for returning the stereoisomers of all fragments.