Hi Rajarshi,

Thanks for the quick response :)

Rajarshi Guha wrote:
On Dec 7, 2007, at 11:47 AM, Nina Jeliazkova wrote:

Since I've received no reply, I am resending this to both user and  
I don't feel restricting aromaticity perception only to max two  
fused rings
will be very useful.

Hmm, a quick test on the latest build, shows that phenanthrene,  
pentacene and pyrene are correctly detected as aromatic systems with  
the correct number of aromatic bonds.

What errors are you seeing?
I've put  two files with PAHs, which are not recognised as aromatics at http://ambit.acad.bg/toxTree/data/

Those compounds were sent to me by my colleagues, as an example for PAHs with cancerogenic activity. 

There is also a piece of code using the new aromaticity detector. The cdk library is the one retrieved from SVN about 15 min ago.

These compounds were recognized as aromatics with the old HueckelAromaticityDetector. Could you give me a hint if I am not using the new correctly?

Hope this helps,

Rajarshi Guha  <rguha@indiana.edu>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04  06F7 1BB9 E634 9B87 56EE
A mouse is an elephant built by the Japanese.

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