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 >> > >
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