Hi Egon, On Jul 04, Egon Willighagen wrote: > > Second problem. Especially those atomic descriptors which depend on the whole > molecule to be calculated, need to do this only once, while the above > retrieves the values atom by atom. An alternative API could be > > public DescriptorValue calculate(IAtomContainer container) > throws CDKException
This method signature has a problem, because it returns just one value (or molecular descriptor in other words) per atom container. It should return a vector, an array, or an iterator for atomic descriptors instead. Best wishes, Sulev Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
