Hi Greg,
Indeed it seems one bond is not tagged as aromatic.
Here are the aromatics bond (begin atom, end atom) :
0 1
1 19
19 16
11 14
14 12
12 7
7 20
11 0
20 16
We see that between the atom 11 and 16 it is not aromatic.
It is a single type:
16 11 SINGLE
The problem remains after sanitizing the molecule and both atoms are tagged as
aromatic.
A bond between two aromatic atoms can be single?
On 06/03/19 10:49, Greg Landrum wrote:
Hi Colin,
The aromatic ring counting code identifies rings where every *bond* is
aromatic, so I guess one or more bonds in the rings of the first
molecule are not aromatic.
Could it be that you haven't sanitized the molecule before calculating
descriptors?
-greg
On Tue, Mar 5, 2019 at 6:00 PM Colin Bournez
<colin.bour...@univ-orleans.fr <mailto:colin.bour...@univ-orleans.fr>>
wrote:
Dear all, I might have encountered a little problem concerning the
function rdMolDescriptors.CalcNumAromaticRings(). For this
molecule shown with index:
Here is what I do :
So I have as expected my aromatic atoms but when I ask for aromatic Rings
it returns 0 instead of two.
Anyone has an idea?
For information if the molecule is in that form
It returns 2 NAR as expected.
Colin
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* Institute of Organic and Analytical Chemistry (ICOA UMR7311)*
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