Nonionic microspecies?

I can:

select jc_evaluate_x('[NH3+]CC(=O)[O-]', 'chemTerms:microspecies("7") outFormat:smiles') from dual;

to get my molecule at pH 7. But how can I get it in Nonionic form, i.e., the microspecies used when I say:

select jc_evaluate('[NH3+]CC(=O)[O-]', 'logP("logPNonionic")') from dual;

??

-DSN

Hi,

Neutral form can be obtained with the standardizer command line:

standardize  -c neutralize  "[NH3+]CC(=O)[O-]" 

"NCC(O)=O"

Jozsi

Ah, yes. But from inside of Oracle? For I am selecting my structures from a database column, and will be doing further database manipulation following the standardization. The column in question is indexed by jchem, but sadly the data are not in Nonionic form.

-DSN

Wouldn't jc_standardize help here:

SQL> select jc_standardize('[NH3+]CC(=O)[O-]', 'config:neutralize') from dual;


JC_STANDARDIZE('[NH3+]CC(=O)[O-]','CONFIG:NEUTRALIZE')

--------------------------------------------------------------------------------

NCC(O)=O


SQL>

?

Peter

Yep -- exactly what I was looking for.

Thanks for your help!