fingerprinters.geometrical
Class Encoding3D

java.lang.Object
  extended by fingerprinters.EncodingFingerprint
      extended by fingerprinters.geometrical.Encoding3D
Direct Known Subclasses:
Encoding3DAtomPair, Encoding3DAtomTriple, Encoding3DCATS, Encoding3DMolprint, Encoding3DPharmacophore2Point, Encoding3DPharmacophore3Point

public abstract class Encoding3D
extends EncodingFingerprint


Constructor Summary
Encoding3D()
           
 
Method Summary
 int[][] computeDistanceMatrix(org.openscience.cdk.interfaces.IAtomContainer ac)
          computes the distance matrix of all atoms corrected by stretching factor and mathematically rounded
 double getDistanceCutoff()
           
 double getStretchingFactor()
           
 void setDistanceCutoff(double distanceCutoff)
           
 void setStretchingFactor(double StretchingFactor)
           
 
Methods inherited from class fingerprinters.EncodingFingerprint
getAtomLabelType, getFingerprint, getNameOfFingerPrinter, getTyper, isHashable, setAtomLabelType
 
Methods inherited from class java.lang.Object
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

Encoding3D

public Encoding3D()
Method Detail

computeDistanceMatrix

public int[][] computeDistanceMatrix(org.openscience.cdk.interfaces.IAtomContainer ac)
computes the distance matrix of all atoms corrected by stretching factor and mathematically rounded

Parameters:
ac -
Returns:

getDistanceCutoff

public double getDistanceCutoff()

getStretchingFactor

public double getStretchingFactor()

setDistanceCutoff

public void setDistanceCutoff(double distanceCutoff)

setStretchingFactor

public void setStretchingFactor(double StretchingFactor)