Mining Intervals of Graphs to Extract Characteristic Reaction Patterns

  • Frédéric Pennerath
  • Géraldine Polaillon
  • Amedeo Napoli
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5255)


The article introduces an original problem of knowledge discovery from chemical reaction databases that consists in identifying the subset of atoms and bonds that play an effective role in a given chemical reaction. The extraction of the resulting characteristic reaction pattern is then reduced to a graph-mining problem: given lower and upper bound graphs g l and g u , the search of best patterns in an interval of graphs consists in finding among connected graphs isomorphic to a subgraph of g u and containing a subgraph isomorphic to g l , best patterns that maximize a scoring function and whose score depends on the frequency of the pattern in a set of examples. A method called CrackReac is then proposed to extract best patterns from intervals of graphs. Accuracy and scalability of the method are then evaluated by testing the method on the extraction of characteristic patterns from reaction databases.


Synthesis Method Characteristic Pattern Atom Mapping Reaction Pattern Minimum Description Length 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Berlin Heidelberg 2008

Authors and Affiliations

  • Frédéric Pennerath
    • 1
    • 3
  • Géraldine Polaillon
    • 2
  • Amedeo Napoli
    • 3
  1. 1.SupélecMetzFrance
  2. 2.SupélecGif-sur-YvetteFrance
  3. 3.Orpailleur team, LORIAVandoeuvre-lès-Nancy CedexFrance

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