[question] about ignore bond type in searching structure

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.

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

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