[Cdk-user] no aromaticity detected for compound O=s1cncc1

[Martin Gütlein]

Hi,

is there an aromaticity model in CDK that works for this structure: 
O=s1cncc1 ?

This is what I tried:
         String smiles = "O=s1cncc1";
         IAtomContainer mol = new 
SmilesParser(SilentChemObjectBuilder.getInstance()).parseSmiles(smiles);
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
         CycleFinder cycles = Cycles.cdkAromaticSet();
         ElectronDonation model = ElectronDonation.cdk(); //.daylight()
         Aromaticity aromaticity = new Aromaticity(model, cycles);
         System.out.println("is-aromatic: " + aromaticity.apply(mol));

Kind regards,
Martin


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