Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 16, Issue 7, Pages 521-533Publisher
SPRINGER
DOI: 10.1023/A:1021271615909
Keywords
algorithm; graph matching; graph similarity; isomorphism algorithm; maximum common subgraph; maximum common substructure
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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.
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