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 -gregOn Tue, Oct 11, 2016 at 9:28 AM, Jean-Marc Nuzillard <jm.nuzill...@univ-reims.fr <mailto:jm.nuzill...@univ-reims.fr>> wrote: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 bears an hydrogen atom (like in a pyridinium ion). I doubt (but this is only my opinion) that Out[56] represents an entity with a chemical reality. The anthracene part in Out[58] could be drawn with aromatic bonds (or a circle in the middle of the two hexagons), but I think that the third ring must be left with an explicit double bond. All the best, Jean-Marc Le 11/10/2016 à 00:31, Peter S. Shenkin a écrit :Hi, Please see the attached image for (1) and (2). 1. If I render a molecule via 'SVG(svg)', I get the dotted aromatic representation. 2. If I render it just by displaying 'MolFromSmiles(smi)', I get the kekulized representation. So I guessed that (for some reason) when SVG is used, RDKit automatically uses the dotted representation. 3. However, if I display MolsToGridImage(mol, useSVG=True), I get the kekulized form. (This method does not return an SVG, and therefore I cannot display it using 'SVG(result)' ). So I have several questions: a. Is there a way to force MolsToGridImage to return the dotted aromatic representation? Or to postprocess the result to achieve this? b. What is the underlying paradigm which dictates which representation will be shown, and how can it be controlled? c. What I would really like is the "circle" representation (i.e., benzene as a hexagon with a circle inside). Can this be achieved, and if so, how? Thank you, -P. ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org!http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net <mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss <https://lists.sourceforge.net/lists/listinfo/rdkit-discuss>-- Jean-Marc NuzillardInstitut de Chimie Moléculaire de Reims CNRS UMR 7312 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 03 26 91 82 10 Fax : 03 26 91 31 66 http://www.univ-reims.fr/ICMR http://www.univ-reims.fr/LSD/ http://www.univ-reims.fr/LSD/JmnSoft/ <http://www.univ-reims.fr/LSD/JmnSoft/> ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net <mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss<https://lists.sourceforge.net/lists/listinfo/rdkit-discuss>
-- Jean-Marc Nuzillard Institut de Chimie Moléculaire de Reims CNRS UMR 7312 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 03 26 91 82 10 Fax : 03 26 91 31 66 http://www.univ-reims.fr/ICMR http://www.univ-reims.fr/LSD/ http://www.univ-reims.fr/LSD/JmnSoft/
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