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
>> developers
>> list.
>> 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,
Nina
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