I propose something; it's not a true approach
If you've a aromatic you've a smile c1ccccc1 for example.
So if you count the number of "1" and divide by 2 you're the number of aromatic
If you've lot of cycle in your structure, you're count the number of 1, the
number of 2, 3 4 5 6 and you're sum and divide by 2.
No ?
C
From: James Davidson [mailto:j.david...@vernalis.com]
Sent: jeudi, 10. juin 2010 14:35
To: rdkit-discuss@lists.sourceforge.net
Subject: [Rdkit-discuss] Number of Aromatic Rings
Dear Greg,
I have been trying figure-out how to return the count of aromatic rings for
molecules (in Python), and am going to have to admit defeat! I saw in an
earlier message
(http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg00153.html)
a similar query, but I'm afraid it didn't help me very much. I also read the
section on Aromaticity in the rdkit book, and realised that maybe this isn't a
trivial exercise!
I would like the count to count aromatic ring-systems such that bicyclic (eg
indole or naphthalene) would only count as 1. For reference, this appears to
be the behaviour of the OpenEye OEDetermineAromaticRingSystems function - where
the molecule derived from the smiles "C(O)(=O)c1cccc2c1[nH]c(C3CCCc4c3cccc4)c2"
(which contains an indole and a tetrahydronaphthalene) gives a count of 2.
Any help would be greatly appreciated.
Thanks
James
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