Re: [Cdk-user] Stereochemistry during 2D generation of SMILES structure

Patch is now done https://github.com/cdk/cdk/pull/115. Regards, John W May john.wilkinson...@gmail.com On 17 January 2015 at 10:14, Oscar Mora oscarmorape...@gmail.com wrote: Thanks for your message. The workaround works nice. Oscar 2015-01-16 14:52 GMT+01:00 John M

Re: [Cdk-user] Is there a method to judge whether a molecule has a certain signature

Hi, There is no convenient method or utility class in the CDK to do this, although it is as 'simple' as: IAtomContainer query = ... // given some query molecule AtomSignature queryAtomSignature = new AtomSignature(3, query); // the atom signature rooted at the third atom of the query String