[question] about ignore bond type in searching structure

User fc7e70056e

17-04-2009 04:42:44

In substructure and similarity searching. can I search the structure2 with the condition structure1.


I use function jc_compare with the parameter vagueBond:4, but the scope of the match is too large. Is there any other function can do the search but only ignore this bond type.

ChemAxon 42004978e8

17-04-2009 06:57:27

Hi,


Vaguebond options (with the exception of level 4) doesn't allow the matching of such structures.


However if it's suitable for you, upon database import you can transform such structures to a common form.


See standardizer documentation:


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


and


http://www.chemaxon.com/jchem/doc/user/Standardizer_files/examples/Examples.html#custom


(During DB search the query molecules are standarized likewise.)


 


Bye,


Robert

ChemAxon a3d59b832c

17-04-2009 09:59:02

See more details here about how standardization is used in the database:


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


 


Best regards,


Szabolcs