chemaxon tools : how to create a search engine

Dear chemaxon,





I want to create a web application with a search engine (structure and sub structure).


I want to draw a molecule and search it in a database (mysql).


I use JME for drawing the molecule (or Marvin ?).





Which solutions can chemaxon offer me ?


- jcsearch ?


- fingerprint with database


- oracle and jc_compare ?


...?





I would not like to use JAVA class if it is possible, but only SQL or batch tools like jcsearch.





Thanks for your response,





Karim.

Karim wrote:

I want to create a web application with a search engine (structure and sub structure). I want to draw a molecule and search it in a database (mysql).

The JChem package contains a few ready-to-use web application examples:


http://www.chemaxon.com/jchem/examples/index.html





You can try two of them here:


http://www.chemaxon.com/jchem/examples.html width="90%" cellspacing="0" cellpadding="3" border="0" align="center"> Karim wrote: I use JME for drawing the molecule (or Marvin ?). I recommend Marvin, because JME cannot draw all query features that JChem can handle. (But JChem can also handle all smiles structures generated by JME. There can be some complications at using smiles strings for substructure search, but those can be handled if needed.)

Karim wrote:

Which solutions can chemaxon offer me ? - jcsearch ?

I don't recommend this, because launching the Java VM and loading the structure cache can take significant time for large databases, and in this case this time is needed for each search.

Karim wrote:

- fingerprint with database

All JChem database searches use fingerprints, including jcsearch. The above examples contain JSP examples that use JChem Base. However, this solution uses Java classes.

Karim wrote:

- oracle and jc_compare ?

Yes, using the cartridge is also possible, see the examples above. This does not include Java programming.





Best regards,


Szabolcs

Hello Szabolcs,





Thanks a lot for your response, i undestand how to do a search engine now.





I have an another question... :





I tested a substructure search example in http://www.chemaxon.com/jchem/examples.html but the search don't find my substructure ?





I have 2 files : 3.mol is the target en 3B.mol is the query.





Can you explain me why the search engine have 0 hit ?





Thanks,


Karim.

It is because the ring is aromatic.





See:


http://www.chemaxon.com/jchem/doc/user/Query.html#standardization


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





Regards,


Szabolcs

Hello Szabolcs !





It's OK now...this post can be closed.


Thanks.





Regards,





Karim.