Class 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 Detail

      • BuildupMcs

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

      • 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.