Ways to identify compounds containing isotopes

Hi, currenty i am using following SQL statement to find molecules that may contain the isotopes of any kinds given that we know its smiles string:

select smiles from mol_properties where REGEXP_LIKE(smiles, '\[\d+[A-Z]', 'n')

the smiles are not aromatized in the database table mol_properties, i know there might be problem with the way I did. Any better way to do this. We also put the cartrige index on the smiles string, so ideal solution would take advantage of the cartridge function, i could not find any cartrige function for doing this based on a jchem function.

Thanks

Dong

Hi,

I've moved your question to the appropriate forum.

My colleges will answer you shortly.

 

Peter

Hi Dong,

Would you try to use  jc_evaluate operator with hasIsotope() chemical term as its parameter?

Best regards,

Krisztina

Hi Krisztina,

Yeh, i was looking at the jc_evaluate before but i am looking at the elementalAnalysis section, instead of the general section, that is how i missed the function. I tried the function, it works fine. However when i applied it to over 3 million mols in the database it took almost 10 minutes to finsh the evaluation though we put the cartridge index on the blob formated molecules. I guess the function did not take advantage of the cartridge. Thf cuntion is still useful when it comes to evaluate singleton molecules.

Thanks for your help!

Dong