tools.moltyping
Class PharmacophorePointAssigner
java.lang.Object
tools.moltyping.PharmacophorePointAssigner
public class PharmacophorePointAssigner
- extends java.lang.Object
Methods inherited from class java.lang.Object |
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
PharmacophorePointAssigner
public PharmacophorePointAssigner()
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)