/test_group

Test code for comparing the Refiner and HuXu equivalence class partition code

Primary LanguageJava

This is test code for the two CDK implementations of equivalence class atom partitioning.

One is the org.openscience.cdk.graph.invariant.EquivalentClassPartitioner based on the paper by C Y Hu and L Xu : http://dx.doi.org/10.1016/0003-2670(94)80342-0 and the other is a newer (but apparently slower!) partition refinement algorithm.

Some of the tests use the fullerene library of M. Yoshida from www.jcrystal.com/products/wincnt/ or other sources.