Class BuildupMcs

java.lang.Object
com.chemaxon.search.mcs.MaxCommonSubstructure
com.chemaxon.search.mcs.buildup.BuildupMcs
All Implemented Interfaces:
chemaxon.license.Licensable

@PublicAPI public final class BuildupMcs extends MaxCommonSubstructure
Implements a heuristic MCS algorithm using the build-up method of Takeshi Kawabata.

For more information and the public API, see the base class MaxCommonSubstructure.

  • Constructor Details

    • BuildupMcs

      public BuildupMcs(McsSearchOptions searchOpts)
      Creates a new BuildupMcs object with the given search options.
      Parameters:
      searchOpts - the search options
  • Method Details

    • setTopologyConstraint

      public void setTopologyConstraint(int t)
      Sets the the maximum difference in topology the mapped part of the molecules can have.
      Parameters:
      t - the topology constraint.
    • getTopologyConstraint

      public int getTopologyConstraint()
      Gets the the maximum difference in topology the mapped part of the molecules can have.
      Returns:
      the topology constraint.
    • findMcs

      public McsSearchResult findMcs(com.chemaxon.search.sss.Matcher matcher)
      Performs an approximate calculation of the maximal common edge subgraph of the two input molecules.
      Specified by:
      findMcs in class MaxCommonSubstructure
      Parameters:
      matcher - the matcher object containing the query and target molecules.
      Returns:
      the result of the search.