convert smiles to blob using JChem 5.9.3

Hi,

using JChem 5.11 I can do the following:

select jc_molconvertc (displayed_smiles,'mol:-a' ) AS STRUCTURES  FROM STRUCTURES; works JChem version 5.11

but this does not work in another database where we have JChem 5.9.3. Is there a way of doing that using 5.9.3 JChem version? I am working in a view or materialised view.

 

thank you  for your help,

Kind regards,

Estelle.

Hi,

Yes, you can achieve the same result in the older versions too, but it's a bit more complicated. The jc_molconvertc operator has been introduced in the 5.10 version, so you can't use that, but you can use the jc_molconvert instead (without the c at the end). The only difficulty is that it returns the converted value with the same type as the input type at the first parameter, so you should convert the displayed_smiles to clob before passing to jc_molconvert:

select jc_molconvert (TO_CLOB(displayed_smiles),'mol:-a' ) AS STRUCTURES  FROM STRUCTURES

Best regards,

Tamas

Hi Tamas,

Thank you for your help.

I have tried what you have suggested and got the following error message:

 ORA-20101: Please, create domain index on the column referenced in the operator JC_MOLCONVERTBB of the table with DATA_OBJECT_ID=106505. You can find out the name of the table by executing:

SELECT owner, object_name INTO schema_name, table_name FROM sys.dba_objects WHERE DATA_OBJECT_ID = 106505

ORA-06512: at "JCHEM.JCHEM_CORE_PKG", line 121

ORA-06512: at "JCHEM.MOLCONVERTC_FUNCC", line 7

 

I am trying to get the smiles using a database link. The table from where I get the smiles have the domain index but I can't transform into CLOB and bring it though the database link as this does not work. Do you have any other suggestions?

Thanks,

Estelle.

Hi,

In that case you can use the equivalent function of the jc_molconvert operator. It is located in the jcf package and its name is simply molconvert, it gives exatly the same result.

select jcf.molconvert (TO_CLOB(displayed_smiles),'mol:-a' ) AS STRUCTURES  FROM STRUCTURES

Regards,

Tamas