... set of ver-tices and its set of edges. Therefore, the domain of a graph consists of a set of possible vertices, in ourcase for the atoms, and possible edges, in our case for the bonds. The ... representing one of the given classnames. If the graph or the set of graphs are so-lutions to one of these CSPs, the compound be-longs to the class which provided that CSP. The constraints for the class ... per-formance significantly. Therefore, the system alsoaims at classifying CSPs themselves, by compar-ing them directly. If the constraints of CSP-1 are asubset of the constraints of CSP-2, the...