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Maximum common substructure

MolecularGraph.mcesmol — Method
mcesmol(mol1::UndirectedGraph, mol2::UndirectedGraph; kwargs...
    ) -> Tuple{Dict{Int,Int},Symbol}

Compute maximum common edge induced substructure (MCES) of mol1 and mol2.

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MolecularGraph.mcismol — Method
mcismol(mol1::UndirectedGraph, mol2::UndirectedGraph; kwargs...
    ) -> Tuple{Dict{Int,Int},Symbol}

Compute maximum common induced substructure (MCIS) of mol1 and mol2.

Keyword arguments

  • connected(Bool): if true, apply connected MCS constraint.
  • topological(Bool): if true, apply topological constraint.
  • diameter(Int): distance cutoff for topological constraint.
  • tolerance(Int): distance mismatch tolerance for topological constraint.
  • timeout(Int): abort calculation and return suboptimal results if the execution

time has reached the given value (default=60, in seconds).

  • targetsize(Int): abort calculation and return suboptimal result so far if the

given mcs size achieved.

References

  1. Kawabata, T. (2011). Build-Up Algorithm for Atomic Correspondence between

Chemical Structures. Journal of Chemical Information and Modeling, 51(8), 1775–1787. https://doi.org/10.1021/ci2001023

  1. https://www.jstage.jst.go.jp/article/ciqs/2017/0/2017P4/article/-char/en
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