Multiple substructure queries in the same query field

Dear all,

I did a little search and didn't find this question put before, but if I'm wrong I appologize.

I'm building some moderately complex queries in IJC (ver. 2.5.1-2), for which I need to add several substructure queries with a mix of AND / OR operations. I wonder if I could draw few substructure queries in the same structure query field.

Suppose I want to find all molecules NOT containing the nitro group or the ester moiety (or other combinations using AND, OR, NOR). Is it possible to code this query in a single substructure query field? It would make the whole query list much more compact and easy to verify.

Thx

Nuno

Hi Nuno,

Yes, it is possible, in several ways:

1. You can formulate the query using R-groups: See attached query r_group_query.mol and its picture. (Set the non-hits option for this query.)


2. Another way would be to use recursive smarts in a smarts atom:
   For example, using your queries that are visible on the picture: [$([#6]!@-*C([!#1!#6])=[!#1!#6]),$(CC(*)=O)]
   (Paste the above line into the sketcher, and set the non-hits option for this query, too.)


3. It is also possible to use Chemical Terms filter, using the match() function with the predefined functional group constants. Just add this into the Chem.Terms. box:
   !match(ester) && !match(nitro)

I hope this helps.

 

Best regards,

Szabolcs

 

Thx, Szabolcs

It looks clear now. I'll try it and will let you know if I still have any difficulties.

Best regards

Nuno

One more piece of info:

The list of predefined Chemical Terms functional group names are available here:
http://www.chemaxon.com/marvin/help/chemicalterms/Evaluator_files/mols.smarts

General description about predefined sets:
http://www.chemaxon.com/marvin/help/chemicalterms/ChemicalTerms.html#molsets

 

Szabolcs