On Tuesday 04 July 2006 17:53, Rajarshi Guha wrote: > On 7/4/06, Sulev Sild <[EMAIL PROTECTED]> wrote: > > On Jul 04, Egon Willighagen wrote: > > > 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. > > I'm a little confused here. Is the above signature for a molecular > descriptor?
No, that's an alternative for IAtomicDescriptor, but should feature the array as stated in the other email. > Why change it to DescriptorValue[] ? One DescriptorValue for every IAtom. Egon -- Egon Willighagen http://chem-bla-ics.blogspot.com/ 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
