Class DefaultMCSPlusAtomMatcher

java.lang.Object
org.openscience.cdk.smsd.algorithm.matchers.DefaultMCSPlusAtomMatcher
All Implemented Interfaces:
AtomMatcher

@Deprecated public class DefaultMCSPlusAtomMatcher extends Object implements AtomMatcher
Deprecated.
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.
Checks if atom is matching between query and target molecules.
Author:
Syed Asad Rahman <asad@ebi.ac.uk>
Source code:
main
Belongs to CDK module:
smsd
  • Constructor Details

    • DefaultMCSPlusAtomMatcher

      public DefaultMCSPlusAtomMatcher()
      Deprecated.
      Constructor
    • DefaultMCSPlusAtomMatcher

      public DefaultMCSPlusAtomMatcher(IAtomContainer queryContainer, IAtom atom, boolean shouldMatchBonds)
      Deprecated.
      Constructor
      Parameters:
      queryContainer - query atom container
      atom - query atom
      shouldMatchBonds - bond matching flag
    • DefaultMCSPlusAtomMatcher

      public DefaultMCSPlusAtomMatcher(IQueryAtom smartQueryAtom, IQueryAtomContainer container)
      Deprecated.
      Constructor
      Parameters:
      smartQueryAtom - query atom
      container -
    • DefaultMCSPlusAtomMatcher

      public DefaultMCSPlusAtomMatcher(IAtomContainer queryContainer, IAtom template, int blockedPositions, boolean shouldMatchBonds)
      Deprecated.
      Constructor
      Parameters:
      queryContainer - query atom container
      template - query atom
      blockedPositions -
      shouldMatchBonds - bond matching flag
  • Method Details

    • isBondMatchFlag

      public boolean isBondMatchFlag()
      Deprecated.
      Returns:
      the shouldMatchBonds
    • setBondMatchFlag

      public final void setBondMatchFlag(boolean shouldMatchBonds)
      Deprecated.
      Parameters:
      shouldMatchBonds - the shouldMatchBonds to set
    • setMaximumNeighbors

      public void setMaximumNeighbors(int maximum)
      Deprecated.
      Parameters:
      maximum - numbers of connected atoms allowed
    • setSymbol

      public void setSymbol(String symbol)
      Deprecated.
      Parameters:
      symbol -
    • matches

      public boolean matches(IAtomContainer targetContainer, IAtom targetAtom)
      Deprecated.
      Specified by:
      matches in interface AtomMatcher