On Oct 1, 2007, at 10:19 AM, allouche miriame wrote:
> Hi,
> I am using the class UniversalIsomorphismTester to detect
> subtructures.
> I have a problem with the method isSubgraph() which does not return
> what I expect for some fragments .
> Here is an example :
> fragment 1 represented by the SMILES : "CCCC"
> fragment 2 represented by the SMILES : "c1ccc2c(c1)ccc3ccccc2"
>
> SmilesParser sp = new SmilesParser
> (DefaultChemObjectBuilder.getInstance());
> IAtomContainer atomContainer;
> atomContainer = sp.parseSmiles("c1ccc2c(c1)ccc3ccccc2");
I think you'll need to detect aromaticity by doing
HueckelAromaticityDetector.detectAromaticity(atomContainer);
After doing this, the call to the UIT should work
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Rajarshi Guha <[EMAIL PROTECTED]>
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