Interface IMCSBase

All Known Implementing Classes:
CDKMCSHandler, CDKSubGraphHandler, MCSPlusHandler, SingleMappingHandler, VFlibMCSHandler, VFlibSubStructureHandler, VFlibTurboHandler

@Deprecated public interface IMCSBase
Deprecated.
SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.
Interface that holds basic core interface for all MCS algorithm.
Author:
Syed Asad Rahman <asad@ebi.ac.uk>
Source code:
main
Belongs to CDK module:
smsd
  • Method Details

    • set

      void set(MolHandler source, MolHandler target) throws CDKException
      Deprecated.
      Initialise the query and target molecule.
      Parameters:
      source - source molecule
      target - target molecule
      Throws:
      CDKException
    • set

      void set(IQueryAtomContainer source, IAtomContainer target) throws CDKException
      Deprecated.
      Initialise the query and target molecule.
      Parameters:
      source - source molecule
      target - target molecule
      Throws:
      CDKException
    • getAllAtomMapping

      List<Map<IAtom,IAtom>> getAllAtomMapping()
      Deprecated.
      Returns all plausible mappings between query and target molecules. Each map in the list has atom-atom equivalence of the mappings between query and target molecule i.e. map.getKey() for the query and map.getValue() for the target molecule
      Returns:
      All possible MCS atom Mappings
    • getAllMapping

      List<Map<Integer,Integer>> getAllMapping()
      Deprecated.
      Returns all plausible mappings between query and target molecules. Each map in the list has atom-atom equivalence index of the mappings between query and target molecule i.e. map.getKey() for the query and map.getValue() for the target molecule
      Returns:
      All possible MCS Mapping Index
    • getFirstAtomMapping

      Map<IAtom,IAtom> getFirstAtomMapping()
      Deprecated.
      Returns one of the best matches with atoms mapped.
      Returns:
      Best Atom Mapping
    • getFirstMapping

      Map<Integer,Integer> getFirstMapping()
      Deprecated.
      Returns one of the best matches with atom indexes mapped.
      Returns:
      Best Mapping Index