tools.moltyping
Class PharmacophorePointAssigner

java.lang.Object
  extended by tools.moltyping.PharmacophorePointAssigner

public class PharmacophorePointAssigner
extends java.lang.Object


Constructor Summary
PharmacophorePointAssigner()
           
 
Method Summary
 java.util.HashSet<PotentialPharmacophorePointPair> assignPairs(org.openscience.cdk.Molecule mol, java.util.HashMap<java.lang.Integer,java.util.Vector<PotentialPharmacophorePoint>> PPPAssignment, int[][] matrix)
           
 int getIndex4PPPP(PotentialPharmacophorePointPair p, int searchDepth)
          returns the bit position in the CATS autocorrelation vector
 java.util.HashMap<java.lang.Integer,java.util.Vector<PotentialPharmacophorePoint>> getPharmacophorePoints(org.openscience.cdk.interfaces.IAtomContainer mol)
          returns a vector of potential pharmacophore points for a molecule
 
Methods inherited from class java.lang.Object
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

PharmacophorePointAssigner

public PharmacophorePointAssigner()
Method Detail

getPharmacophorePoints

public java.util.HashMap<java.lang.Integer,java.util.Vector<PotentialPharmacophorePoint>> getPharmacophorePoints(org.openscience.cdk.interfaces.IAtomContainer mol)
returns a vector of potential pharmacophore points for a molecule

Parameters:
mol -
Returns:

getIndex4PPPP

public int getIndex4PPPP(PotentialPharmacophorePointPair p,
                         int searchDepth)
returns the bit position in the CATS autocorrelation vector

Parameters:
p -
searchDepth -
Returns:

assignPairs

public java.util.HashSet<PotentialPharmacophorePointPair> assignPairs(org.openscience.cdk.Molecule mol,
                                                                      java.util.HashMap<java.lang.Integer,java.util.Vector<PotentialPharmacophorePoint>> PPPAssignment,
                                                                      int[][] matrix)