Class TargetProcessor

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

@Deprecated public class TargetProcessor 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 to handle mappings of target molecule based on the query.
Author:
Syed Asad Rahman <asad@ebi.ac.uk>
Source code:
main
Belongs to CDK module:
smsd
  • Constructor Details

    • TargetProcessor

      protected TargetProcessor(List<String> cTab1Copy, List<String> cTab2Copy, String[] signArray, int neighborBondnumB, int setBondnumB, List<Integer> iBondNeighborsB, List<String> cBondNeighborsB, int newNeighborNumA, List<Integer> newINeighborsA, List<String> newCNeighborsA)
      Deprecated.
      Parameters:
      cTab1Copy -
      cTab2Copy -
      signArray -
      neighborBondnumB -
      setBondnumB -
      iBondNeighborsB -
      cBondNeighborsB -
      newNeighborNumA -
      newINeighborsA -
      newCNeighborsA -
  • Method Details

    • process

      protected void process(IAtomContainer target, List<Integer> unmappedAtomsMolB, int mappingSize, List<Integer> iBondSetB, List<String> cBondSetB, List<Integer> mappedAtoms, int counter)
      Deprecated.
    • process

      protected void process(int setNumB, List<Integer> unmappedAtomsMolB, int newMappingSize, List<Integer> iBondSetB, List<String> cBondSetB, List<Integer> newMapping, int counter, List<Integer> newIBondSetB, List<String> newCBondSetB)
      Deprecated.
      Parameters:
      setNumB -
      unmappedAtomsMolB -
      newMappingSize -
      iBondSetB -
      cBondSetB -
      newMapping -
      counter -
      newIBondSetB -
      newCBondSetB -
    • getCTab1

      protected List<String> getCTab1()
      Deprecated.
      Returns:
    • getCTab2

      protected List<String> getCTab2()
      Deprecated.
      Returns:
    • getNeighborBondNumB

      protected int getNeighborBondNumB()
      Deprecated.
      Returns:
      number of remaining molecule A bonds after the clique search, which are neighbors of the MCS
    • getBondNumB

      protected int getBondNumB()
      Deprecated.
      Returns:
      number of remaining molecule A bonds after the clique search, which aren't neighbors