Hello all, I have couple of questions about org.openscience.cdk.qsar.DescriptorEngine.
The method process(IAtomContainer molecule) throws an exception when some descriptor can not be calculated, which is quite logical. However, if an exception is thrown for a descriptor in the middle of the list (in my example MomentsOfInertia can't be calculated because of missing 3D coordinates), this prevents from calculation the rest of descriptors, which may not need 3D coordinates and can otherwise be safely calculated. Is this an intentional behaviour? The next question is more about design - is there a reason for classNames, descriptors, specList and instantiate* functions to be private rather than protected? Private means these can't be accessed in a descendant class, so this essentially forbids creation of a descendant class. Best regards, Nina 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
