Hi Yingfeng, Non-aromatic is not a problem, but there's no easy way I can think of off the top of my head for identifying anti-aromatic systems without making C++ code changes.
If you were willing to limit yourself to simple rings, you could write some python code to identify all the conjugated simple rings and do an electron count according to whatever rules you think are relevant. -greg On Thu, Aug 27, 2015 at 1:52 PM, Yingfeng Wang <[email protected]> wrote: > Could anyone please share your experience with identifying non-aromatic > bonds using RDKit? I would greatly appreciate your help. > > Yingfeng > > > On Mon, Aug 24, 2015 at 9:42 PM, Yingfeng Wang <[email protected]> wrote: > >> Sorry, my previous email has a typo. >> >> According to the following link, >> >> http://www.rdkit.org/docs/RDKit_Book.html >> >> I get sample code for identifying aromatic bonds like >> >> >>> from rdkit import Chem >> >>> m=Chem.MolFromSmiles('O=C1C=CC(=O)C2=C1OC=CO2') >> >>> m.GetBondBetweenAtoms(6,7).GetIsAromatic() >> >> Is there a way to identify anti-aromatic bonds using Rdkit? >> >> Thanks. >> >> Yingfeng >> >> On Mon, Aug 24, 2015 at 9:38 PM, Yingfeng Wang <[email protected]> >> wrote: >> >>> According to the following link, >>> >>> http://www.rdkit.org/docs/RDKit_Book.html >>> >>> I get sample code for identifying identify anti-aromatic bonds like >>> >>> >>> from rdkit import Chem >>> >>> m=Chem.MolFromSmiles('O=C1C=CC(=O)C2=C1OC=CO2') >>> >>> m.GetBondBetweenAtoms(6,7).GetIsAromatic() >>> >>> Is there a way to identify anti-aromatic bonds using Rdkit? >>> >>> Thanks. >>> >>> Yingfeng >>> >> >> > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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