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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