Journal of Chemical Information & Computer Sciences
Smiles. 3. Depict. Graphical depiction of chemical structures
Journal of Chemical Information & Computer Sciences
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
Normal forms for trivalent graphs and graphs of bounded valence
STOC '83 Proceedings of the fifteenth 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
Probability and Computing: Randomized Algorithms and Probabilistic Analysis
Probability and Computing: Randomized Algorithms and Probabilistic Analysis
Improved random graph isomorphism
Journal of Discrete Algorithms
Journal of Experimental Algorithmics (JEA)
A V log V algorithm for isomorphism of triconnected planar graphs
Journal of Computer and System Sciences
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Automated reaction mapping is an important tool in cheminformatics where it may be used to classify reactions or validate reaction mechanisms. The reaction mapping problem is known to be NP-Hard and may be formulated as an optimization problem. In this article, we present four algorithms that continue to obtain optimal solutions to this problem, but with significantly improved runtimes over the previous Constructive Count Vector (CCV) algorithm. Our algorithmic improvements include (i) the use of a fast (but not 100% accurate) canonical labeling algorithm, (ii) name reuse (i.e., storing intermediate results rather than recomputing), and (iii) an incremental approach to canonical name computation. The time to map the reactions from the Kegg/Ligand database previously took over 2 days using CCV, but now it takes fewer than 4 hours to complete. Experimental results on chemical reaction databases demonstrate our 2-CCV FDN MS algorithm usually performs over fifteen times faster than previous automated reaction mapping algorithms.