Abstract
In this paper, we deal with restoring missing information in molecule databases: Some data formats only store the atoms’ configuration but omit bond multiplicities. As this information is essential for various applications in chemistry, we consider the problem of recovering bond type information using a scoring function for the possible valences of each atom—the Bond Type Assignment problem. We prove the NP-hardness of Bond Type Assignment and give an exact fixed-parameter algorithm for the problem where bond types are computed via dynamic programming on a tree decomposition of the molecule graph. We evaluate our algorithm on a set of real molecule graphs and find that it works fast and accurately.
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© 2009 Springer-Verlag Berlin Heidelberg
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Böcker, S., Bui, Q.B.A., Seeber, P., Truss, A. (2009). Computing Bond Types in Molecule Graphs. In: Ngo, H.Q. (eds) Computing and Combinatorics. COCOON 2009. Lecture Notes in Computer Science, vol 5609. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-02882-3_30
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DOI: https://doi.org/10.1007/978-3-642-02882-3_30
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-02881-6
Online ISBN: 978-3-642-02882-3
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