Hmm, that shouldn't be happening :( On Thu, Jul 7, 2011 at 12:37 PM, Vincent Le Guilloux <vincent.le-guill...@univ-orleans.fr> wrote: > > Quoting Egon Willighagen <egon.willigha...@gmail.com>: > >>> Let's take a concrete example in the CDK: when computing 3D >>> descripors, most of the classes in charge of computing such >>> descriptors will check that the input molecule actually has 3D >>> coordinates, and throw an exception otherwise. >> >> Actually... there we have a different mechanism, and just return NA :) >> > > In my experience, I have found both mecanism: some descriptors return > NaN values (while the getException() method returns null), and others > throws exceptions (in particular when they detect missing 3D > coordinates). > > > -- > Vincent Le Guilloux > > Phd Student - ICOA - UMR CNRS 6005 > Div. of chemoinformatic and molecular modeling. > University of Orléans > Phone: ++33 2 38 49 45 77 > Fax : ++33 2 38 41 72 81 > > > > ------------------------------------------------------------------------------ > All of the data generated in your IT infrastructure is seriously valuable. > Why? It contains a definitive record of application performance, security > threats, fraudulent activity, and more. Splunk takes this data and makes > sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-d2d-c2 > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user >
-- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
