Filter out Duplicate structure while inserting it into table

 

Dear Chemaxon Team,

     In our compound
Registration System, We need to have the unique structures in the Jchem
Structure table in the database.  So we
need to implement this functionality by using the Jchem Base .Net API to import
the structures from the SD file to the Jchem Structure table. 

     Also the structures
with different stereo types should be saved as different structures in the
Jchem structure table. So the Jchem should be able to differentiate the
structures with their stereo types while inserting them into the table.

     To insert one molecule at a time, we are using the UpdateHandler class,
and to maintain only the unique structures in the table, we are calling uh.setDuplicateFiltering(UpdateHandler.DUPLICATE_FILTERING_ON).

     Similarly, To import
more than one molecules from SD file to the Jchem Structure table, we are
using the Importer Class, and to maintain only the unique structures in the
Jchem table, we are calling importer.setDuplicateImportAllowed(UpdateHandler.DUPLICATE_FILTERING_ON).

My
question is,

1.) Whether the Jchem API(UpdateHandler,Importer Classes) will be able to differentiate the
structures with different stereo types? 

2.) As I mentioned above, Will
the following methods can be used to differentiate the structures based on their
stereo types, while saving them into the tables?  

setDuplicateFiltering(UpdateHandler.DUPLICATE_FILTERING_ON),  

setDuplicateImportAllowed(UpdateHandler.DUPLICATE_FILTERING_ON)  

3.)  Will the importer
class/update handler class be faster in importing a SD file (with 1 lakh
structures) to the Jchem Structure table?

4.)  To search a structure
with a stereo type, what are the methods do we need to call in the JchemSearch
class API?

 What are the parameters
do we need to use to search the structure with a stereo type for the methods searchType,
setstereotype  in JchemSearch, JchemSearchOption
Class APIs.

 

Please
reply us the solution for the above queries ASAP.  

 

Thanks & Regards,

D. Senthil Kumar Vijai.

Hi D. Senthil Kumar Vija,

Thank you for your enquiry, and please let me start with some general comments.

Database import in table with DUPLICATE_FILTERING_ON table option works with the default settings of duplicate search (exact stereochemistry, exact bond, exact query atom, exact charge, exact radical, exact isotope).

We offer sophisticated stereochemical search options. See their description here:

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

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

There is an other important question during import and search, namely the tautomers.

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

Would you like to regard tautomers as duplicates of each other or not? If yes, tautomerDuplicateChecking option should be added to the table  http://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/jchem/db/StructureTableOptions.html#tautomerDuplicateChecking

or TautomerSearch option must be used during the searches

http://www.chemaxon.com/jchem/doc/user/query_tautomer_searchoptions.html#tautomersearch

I kindly suggest some other documentations to read more about how database searching in JChem:

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

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

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

http://www.chemaxon.com/jchem/doc/user/query_general_searchoptions.html#searchtype

As for your numbered questions:

1. and 2.:Yes

3.: The Importer class is to be preferred because it is multithreaded.

4.: Please read the above linked documentations.

 

Please dont hesitate to ask if you have further questions.

Best regards,

Krisztina

 

Dear Krisztina,

Thanks for your reply,

I will get back to you in case of any queries regarding the same.

Thanks & Regards,

D. Senthil kumar vijai.