fingerprinters
Class CombinatorialPatternHelper

java.lang.Object
  extended by fingerprinters.CombinatorialPatternHelper

public class CombinatorialPatternHelper
extends java.lang.Object


Constructor Summary
CombinatorialPatternHelper()
           
 
Method Summary
 java.util.List<IFeature> getFingerprint2Point(org.openscience.cdk.interfaces.IAtomContainer ac, int[][] matrix, int distanceCutoff, ExtendedAtomAndBondTyper typer)
          generates all possible patters between two atoms
 java.util.List<IFeature> getFingerprint2PointPPP(org.openscience.cdk.interfaces.IAtomContainer ac, int[][] matrix, int distanceCutOff)
          returns all possible 2 point PPP patterns with max distanceCutOff.
 java.util.List<IFeature> getFingerprint3Point(org.openscience.cdk.interfaces.IAtomContainer ac, int[][] matrix, int distanceCutoff, ExtendedAtomAndBondTyper typer)
          generates all possible patterns between three atoms
 java.util.List<IFeature> getFingerprint3PointPPP(org.openscience.cdk.interfaces.IAtomContainer ac, int[][] matrix, int distanceCutOff)
          returns all possible 3 point PPP patterns with max distanceCutOff.
 
Methods inherited from class java.lang.Object
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

CombinatorialPatternHelper

public CombinatorialPatternHelper()
Method Detail

getFingerprint2PointPPP

public java.util.List<IFeature> getFingerprint2PointPPP(org.openscience.cdk.interfaces.IAtomContainer ac,
                                                        int[][] matrix,
                                                        int distanceCutOff)
returns all possible 2 point PPP patterns with max distanceCutOff. The pairwise distances are encoded in the matrix

Parameters:
ac -
matrix -
distanceCutOff -
Returns:

getFingerprint3PointPPP

public java.util.List<IFeature> getFingerprint3PointPPP(org.openscience.cdk.interfaces.IAtomContainer ac,
                                                        int[][] matrix,
                                                        int distanceCutOff)
returns all possible 3 point PPP patterns with max distanceCutOff. The pairwise distances are encoded in the matrix

Parameters:
ac -
matrix -
distanceCutOff -
Returns:

getFingerprint2Point

public java.util.List<IFeature> getFingerprint2Point(org.openscience.cdk.interfaces.IAtomContainer ac,
                                                     int[][] matrix,
                                                     int distanceCutoff,
                                                     ExtendedAtomAndBondTyper typer)
generates all possible patters between two atoms

Parameters:
ac -
matrix -
distanceCutoff -
typer -
Returns:

getFingerprint3Point

public java.util.List<IFeature> getFingerprint3Point(org.openscience.cdk.interfaces.IAtomContainer ac,
                                                     int[][] matrix,
                                                     int distanceCutoff,
                                                     ExtendedAtomAndBondTyper typer)
generates all possible patterns between three atoms

Parameters:
ac -
matrix -
distanceCutoff -
typer -
Returns: