problem about substructure search in jchem base & cartri

User 715e498bfb

29-03-2010 09:40:35

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

ChemAxon a3d59b832c

29-03-2010 10:51:51

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

User 715e498bfb

30-03-2010 02:57:51

Hi, Szabolcs


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