Two metrics in a graph theory modeling of organic chemistry
Discrete Applied Mathematics
Computers and Intractability; A Guide to the Theory of NP-Completeness
Computers and Intractability; A Guide to the Theory of NP-Completeness
The Design and Analysis of Computer Algorithms
The Design and Analysis of Computer Algorithms
Linear time algorithm for isomorphism of planar graphs (Preliminary Report)
STOC '74 Proceedings of the sixth annual ACM symposium on Theory of computing
The complexity of theorem-proving procedures
STOC '71 Proceedings of the third annual ACM symposium on Theory of computing
STOC '83 Proceedings of the fifteenth annual ACM symposium on Theory of computing
Computational Discrete Mathematics: Combinatorics and Graph Theory with Mathematica ®
Computational Discrete Mathematics: Combinatorics and Graph Theory with Mathematica ®
The Art of Computer Programming, Volume 4, Fascicle 3: Generating All Combinations and Partitions
The Art of Computer Programming, Volume 4, Fascicle 3: Generating All Combinations and Partitions
Improved automated reaction mapping
SEA'11 Proceedings of the 10th international conference on Experimental algorithms
Faster reaction mapping through improved naming techniques
Journal of Experimental Algorithmics (JEA)
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Automated reaction mapping is a fundamental first step in the analysis of chemical reactions and opens the door to the development of sophisticated chemical kinetic tools. This article formulates the reaction mapping problem as an optimization problem. The problem is shown to be NP-Complete for general graphs. Five algorithms based on canonical graph naming and enumerative combinatoric techniques are developed to solve the problem. Unlike previous formulations based on limited configurations or classifications, our algorithms are uniquely capable of mapping any reaction that can be represented as a set of chemical graphs optimally. This is due to the direct use of Graph Isomorphism as the basis for these algorithms as opposed to the more commonly used Maximum Common Subgraph. Experimental results on chemical and biological reaction databases demonstrate the efficiency of our algorithms.