problem about substructure search in jchem base & cartri

Hi, all

Recently I found a problem, when i use jchem base & cartridge to implemented substructure search in my projects. There are some searching results are missed. If I use picture 1 to make the substructure searching, six results were shown. However, when I use picture 2 which contains the substructure of picutre 1 to do the substructure searching, there are more searching results were shown. Here, picture 3 is one of the searching results in second search (Picture 2 searching), which was not included in the first searching results with picture 1.

Who can give me some suggestions about it?

thanks in advance.

Eric

Hi Eric,

The reason for this is that using the default aromatization method (general), the ring system in picture 1 is non-aromatic, while in picture 2 and all molecules in picture 3 are aromatic.

You may use query bond types (e.g. single or aromatic), vague bond search options (level 2 or above), or a different aromatization method in a custom standardization configuration.

See more information about these here:

http://www.chemaxon.com/jchem/doc/user/query_standard.html

http://www.chemaxon.com/jchem/doc/user/query_features.html#genbond

http://www.chemaxon.com/jchem/doc/user/query_searchoptions.html#vaguebond

http://www.chemaxon.com/marvin//help/sci/aromatization-doc.html

 

Let us know if you have any more question.

Best regards,

Szabolcs

Hi, Szabolcs

thanks very much for your help, it works well now!