java.lang.Object
org.openscience.cdk.smsd.algorithm.mcgregor.McGregor

@Deprecated public final class McGregor extends Object
Deprecated.
SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.
Class which reports MCS solutions based on the McGregor algorithm published in 1982.

The SMSD algorithm is described in this paper. please refer Rahman et.al. 2009 [Rahman, S.A. et. al.. Journal of Cheminformatics. 2009. 1].

Author:
Syed Asad Rahman <asad@ebi.ac.uk>
Source code:
main
Belongs to CDK module:
smsd
  • Constructor Details

  • Method Details

    • startMcGregorIteration

      public void startMcGregorIteration(int largestMappingSize, Map<Integer,Integer> presentMapping) throws IOException
      Deprecated.
      Start McGregor search and extend the mappings if possible.
      Parameters:
      largestMappingSize -
      presentMapping -
      Throws:
      IOException
    • startMcGregorIteration

      public void startMcGregorIteration(int largestMappingSize, List<Integer> cliqueVector, List<Integer> compGraphNodes) throws IOException
      Deprecated.
      Start McGregor search and extend the mappings if possible.
      Parameters:
      largestMappingSize -
      cliqueVector -
      compGraphNodes -
      Throws:
      IOException
    • getMappings

      public List<List<Integer>> getMappings()
      Deprecated.
      Returns computed mappings.
      Returns:
      mappings
    • getMCSSize

      public int getMCSSize()
      Deprecated.
      Returns MCS size.
      Returns:
      MCS size
    • isNewMatrix

      public boolean isNewMatrix()
      Deprecated.
      Checks if its a new Matrix.
      Returns:
      the newMatrix
    • setNewMatrix

      public void setNewMatrix(boolean newMatrix)
      Deprecated.
      set a new Matrix.
      Parameters:
      newMatrix - the newMatrix to set