Substructre Searching

User 1a7f87aad6

19-02-2010 03:19:31

Dear Guys,

I'm doing a small program using php & javascript and a small mysql database to use the JME software to draw & search the chemical structures.

I don't have any problem if I want to search the exact structure.

ex: select ... from .. where smiles= "...."

but I'm trying to search a substructure but it didn't give a correct result

ex: select ... from .. where smiles LIKE %....%

and what I have noticed that for example when you draw a Benzene the SMILES for it is C1CCCCCC1 and when I draw 2 Benzenes it gives C2CCCC(C1CCCCCCC1)CCC2

So I can't get the correct results as I'm searching.

Can you please help me and let me know how can I do the substructure searching in my small program.

I look forward to hearing from you.

Regards,

ChemAxon 8b644e6bf4

19-02-2010 13:02:46

Dear Ahmad,

I'm doing a small program using php &

javascript and a small mysql database to use the JME software to draw

& search the chemical structures.

Sorry, JME ( http://www.molinspiration.com/jme/ class="postbody"> ) is not our product.

If you take a look on our products (see http://www.chemaxon.com/products ) you can find tools (instant jchem/jchem for excel/jchem) which might be suitable for this task.

Regards,

Gabor

User 1a7f87aad6

20-02-2010 12:02:55

Hi Gabor,

Thank you very much for your reply.

Do you think that if I use one of your product, I will be able to perform the substructure matching on my small database or my data file. If yes please help me & tell me which product can helps me to do this task?

Thanks

ChemAxon 8b644e6bf4

22-02-2010 16:37:19

Dear Ahmad,

To start i would recomment Instant JChem ( https://www.chemaxon.com/products/instant-jchem/ ) and JChem for Excel ( https://www.chemaxon.com/products/jchem-for-excel/ ); these are desktop (standalone) tools.

Also check JChem Base ( https://www.chemaxon.com/products/jchem-base/ ).

Regards,

Gabor