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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