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

Okay cool, yeah you can't avoid aromaticity with SMARTS :-). Yep Daylight method is correct in this case. Still need to back port Ambit SMIRKs at some point. John Regards, John W May john.wilkinson...@gmail.com On 10 November 2015 at 15:17, Martin Gütlein wrote: > Hi John,

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

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);