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> 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 > > > -- > *Bournez Colin * <https://www.linkedin.com/in/colin-bournez-b9a1b2b7/> > <http://www.icoa.fr/> *Chemoinformatics PhD Student * > * Institute of Organic and Analytical Chemistry (ICOA UMR7311)* > Université d'Orléans - Pôle de Chimie Rue de Chartres - BP 6759 45067 > Orléans Cedex 2 - France +33 (0)2 38 49 45 77 > <+33%202%2038%2049%2045%2077> SBC Tool Platform <http://sbc.icoa.fr/> - SBC > Team <http://www.icoa.fr/bonnet> <http://www.icoa.fr/fr/rss.xml> > > <https://www.facebook.com/pages/Institut-de-Chimie-Organique-et-Analytique-ICOA-umr7311/222060911297163> > <https://twitter.com/ICOA_UMR7311> > > <https://www.linkedin.com/company/institut-de-chimie-organique-et-analytique---icoa-umr7311/> > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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