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A long standing MCSS problem solved

For about half a year a problem was known in the UniversalIsomorphismTester: finding the maximum common substructure search was not symmetric. That is, finding the MCSS given mol1 and mol2 versus mol2 and mol1 both gave the correct MCS, but often one of the two gave an additional substructure. This problem has now been solved, thanx to extensive testing and discussion with the original author.

I think this is an excellent example where users indicate problems, and the open source character of the software allows an open discussion on the problem between developers and users.

Posted by Egon Willighagen 2005-05-15