Converting mol files to SMILES

I have tried converting a SMILES to a molfile, which is why I thought it would be useful to be able to convert a molfile to SMILES.





If the mol file is inserted into a table and then specified as the query parameter of the jc_molconvert function, would the result be a SMILES. I have tried this with JChem version 23pre1, I ran the query:





select id, molfile-column, jc_molconvert(molfile-column, 'smiles') from test_molfile_table





I did not get any errors, but there were no results returned for the conversion, i.e:





id molfile-column jc_molconvert(molfile-column, 'smiles')


1 (LONG)








Is this currently possible? Does the molfile-column need to be a different data type?





Many Thanks,


Gemma

A simple example with a LONG column as 'molfile_column' worked for me. See the log of the sqlplus session in the attachment.





Peter

If I follow your example I get the same result, but this is not what I was asking about.





In your example you insert a SMILES into the LONG column (molfile_column), I was suggesting that this column contains an actual mol file and that the jc_molconvert would convert the mol file into a SMILES.





Is this possible?





Thanks,


Gemma

The column containing the MOL files should be of type VARCHAR2.





Peter

The conversion of molfile to SMILES works using a varchar2 column containing the molfile.





Thanks for your help Peter.

pkovacs wrote:

A simple example with a LONG column as 'molfile_column' worked for me. See the log of the sqlplus session in the attachment. Peter