JChem CD_SMILES column data

Hi,

I use jcman 5.3.1 to store the compounds into an Oracle 'COMPOUNDS' table. As part of the import, I believe that JChem Base creates and stores the smiles strings into the CD_SMILES column. Now, when retrieving the smiles string, I just query the cd_smiles column and make the string available to our users. I have started noticing that JCHem appends additional tags such as |c:25| or |t:4| after a whitespace to the original smiles string. Is there a specific reason for that. Some SAR software have a tough time in ignoring those strings. Is there a better way to retieve the smiles strings or do I just write a substring parser and get rid of everything that comes after a whitespace in the cd_smiles column.

Thanks..

 

Hi,

 

The column cd_smiles is for internal use (used during the search process) and not recommended to be used for display. It may even contain NULL values. Please see:

https://www.chemaxon.com/jchem/doc/dev/dbconcepts/index.html#tablestructure

 

We recommend the original source from "cd_structure" for display.

Best regards,

 

Szilard