User 674e8cc0a3
09-11-2011 00:36:35
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
ChemAxon 2136dd2f4b
09-11-2011 17:50:25
Hi,
Neutral form can be obtained with the standardizer command line:
standardize -c neutralize "[NH3+]CC(=O)[O-]"
"NCC(O)=O"
Jozsi
User 674e8cc0a3
09-11-2011 19:53:40
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
ChemAxon aa7c50abf8
09-11-2011 20:23:26
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
User 674e8cc0a3
10-11-2011 01:46:02
Yep -- exactly what I was looking for.
Thanks for your help!