A bug in jc_compare

I've just installed and started testing the cartridge version 3.1.5 When I tried the query





select * from cpd where jc_compare(jc_smiles,'CCC','sep=!stereoSearch:n')=1





I've noticed that actually a substructure search is performed. In the same time the exact search without the option stereoSearch:n works fine.

The default search type for jc_compare is substructure search. In order to perform an exact search, you have to specify the 't:e' option in the third parameter:

Code:

select * from cpd where jc_compare(jc_smiles,'CCC','sep=! t:e!stereoSearch:n')=1

Please, review the documentation for further details ( http://www.chemaxon.com/jchem/doc/guide/cartridge/cartapi.html#jc_compare ).





Thank you!

I'm sorry I've made mistake in the previous post. The query I was running was





select * from cpd where jc_compare(jc_smiles,'CCCCl','sep=! t:e !stereoSearch:n')=1

Please, remove the extra space(s) from between the 't' and the stereoSearch. The sep=<separator-string> special option serves to indicate the string used to separate the individual options. This is the only option which always requires to be terminated by a space. Since you specified '!' as separator, the space at the end of 't:e ' is part of the option. If you want to use space to separate the individual options, do not specify the 'sep' special option at all.





Starting with the next JChem release, jc_compare will abort the query with an error message:

Code:

Exception: Value 'e ' for option 't'

Thank you very much for the answer. It works fine once I remove the extra spaces.

pkovacs wrote:

Starting with the next JChem release, jc_compare will abort the query with an error message: Code: Exception: Value 'e ' for option 't'

Sorry for thread resurecion but this has changed again(?).  In version 15.2 you can query using t:e.  It seems to be aliased to t:f.  Is this a correct assumption?    Cannot find anything in the documentation.

Yes, t:e is an old alias for t:f, and was planned to be deprecated and removed. Please use t:f for full structure search.

Krisztina