Thanks !
Jean-Marc
Le 11/10/2016 à 10:57, Greg Landrum a écrit :
Here's the explanation of the RDKit's aromaticity model:
https://github.com/rdkit/rdkit/blob/master/Docs/Book/RDKit_Book.rst#aromaticity
-greg
On Tue, Oct 11, 2016 at 9:28 AM, Jean-Marc Nuzillard
mailto:jm.nuzill...@univ-reims
Thanks, Greg. Indeed, passing "kekulize=False" to MolsToGridImage works.
-P.
On Tue, Oct 11, 2016 at 1:56 AM, Greg Landrum
wrote:
> HI Peter,
>
> On Tue, Oct 11, 2016 at 12:31 AM, Peter S. Shenkin
> wrote:
>
>>
>> Please see the attached image for (1) and (2).
>>
>> 1. If I render a molecule v
Here's the explanation of the RDKit's aromaticity model:
https://github.com/rdkit/rdkit/blob/master/Docs/Book/RDKit_Book.rst#aromaticity
-greg
On Tue, Oct 11, 2016 at 9:28 AM, Jean-Marc Nuzillard <
jm.nuzill...@univ-reims.fr> wrote:
> Hi,
>
> maybe I am a bit off topic but I would not have said
Hi,
maybe I am a bit off topic but I would not have said that the nitrogen
containing ring is aromatic.
Of course, if all bonds are forced to be aromatic when they are not
necessarily, you may end up
with inconsistencies. A nitrogen in an aromatic ring should bear a positive
charge when it bea
HI Peter,
On Tue, Oct 11, 2016 at 12:31 AM, Peter S. Shenkin
wrote:
>
> Please see the attached image for (1) and (2).
>
> 1. If I render a molecule via 'SVG(svg)', I get the dotted aromatic
> representation.
>
A bit of clarification here, to help with the later answer.
The key piece is where t
5 matches
Mail list logo