Maximum common subgraph isomorphism algorithms for the matching of chemical structures. Raymond, J. W & Willett, P. J Comput Aided Mol Des, 16(7):521–533, 2002.
abstract   bibtex   
The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both exact and approximate, that have been described in the literature, and makes recommendations regarding their applicability to typical chemoinformatics tasks.
@Article{raymond02maximum,
  author    = {John W Raymond and Peter Willett},
  title     = {Maximum common subgraph isomorphism algorithms for the matching of chemical structures.},
  journal   = {J Comput Aided Mol Des},
  year      = {2002},
  volume    = {16},
  number    = {7},
  pages     = {521--533},
  abstract  = {The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both exact and approximate, that have been described in the literature, and makes recommendations regarding their applicability to typical chemoinformatics tasks.},
  file      = {RaymondWillett_MaximumCommonSubgraph_JCompMolDesign_2002.pdf:2002/RaymondWillett_MaximumCommonSubgraph_JCompMolDesign_2002.pdf:PDF},
  keywords  = {Molecular Structure; substructure},
  optmonth  = jul,
  owner     = {baoanh},
  pmid      = {12510884},
  timestamp = {2010.08.26},
}

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