Quoting Egon Willighagen <[email protected]>: >> 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
