No problem,

For your example you can convert from the input to the explicit form with the AtomContainerManipulator:


On 18 Jun 2014, at 16:45, Rafel Israels <> wrote:

Hi John,

thanks for your fast answer, that solves my issue !

I am using Version 1.5, but wasn't aware of the different definitions of "explicit smiles". The CDK definition makes sense to me and now all is displayed as expected !

thanks again,


HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions
Find What Matters Most in Your Big Data with HPCC Systems
Open Source. Fast. Scalable. Simple. Ideal for Dirty Data.
Leverages Graph Analysis for Fast Processing & Easy Data Exploration
Cdk-devel mailing list