Hi, I am looking for a method to find the maximum common subgraph of two IAtomContainer. For each solution, I would like to get the mappings of matched atoms for both input structures.
The UniversalIsomorphismTester looked like an obvious choice. There is a method to find the maximum common subgraph (getOverlaps), but it does not look obvious to me how to then get the atom mappings. Looking through the code of UniversalIsomorphismTester, it also does not inspire a lot of confidence (e.g., usage of clone(), the javadoc comment 'this implementation of the algorithm has not been optimized for speed' in RGraph) so I am wondering if I am looking in the right place. Any pointer in the right direction is much appreciated. Best Uli
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