Structure Checker

Good aftenoon

Can I use structure checker in the database ?

Is there a special jc_xxx operator ?

I would like to use the structure checker functionality directly in Oracle and be able to pass / reject molecules based on the criteria set.

Thanks

Catherine

Hi Catherine,

 

Yes, it is possible, using jc_evaluate.

 

Here I quote some examples from the jc_evaluate documentation:

 

1. 
   The following SQL query checks the structure for errors, according to the configuration:
   
   

   
select jc_evaluate('C[C](C)(C)(C)c1ccocc1', 'isValid("aromaticity..valence..queryAtom..queryBond")') from dual


   
   
   Returns 0 indicating that the structure is not valid. Please, see
   the example for the check() function for
   obtaining information on the invalidity of the structure.
   
   

   
   Please, see
   the isValid
   Evaluator functions for creating configurations.
   

   
   
   




2. 
   The following SQL query checks the structure for errors, according to the configuration:
   
   

   
select jc_evaluate('CCCC', 'isValid("aromaticity..valence..queryAtom..queryBond")') from dual


   
   
   Returns 1 indicating that the structure is valid.
   

 

(Originally at http://www.chemaxon.com/jchem/doc/dev/cartridge/cartapi.html#jc_evaluate Examples 11 and 12.)

 

Best regards,

Szabolcs

Thanks a lot

This is exactly what I was looking for

Regards,

Catherine