Package com.actelion.research.chem.docking

Class DockingUtils

java.lang.Object

com.actelion.research.chem.docking.DockingUtils

public class DockingUtils
extends java.lang.Object

Method Summary

Modifier and Type	Method	Description
static Matrix	calculateMassCovarianceMatrix(Conformer conf)
static Matrix	createInitialOrientation(Conformer conf)
static Coordinates	getCOM(Conformer conf)
static Coordinates	getCOM(StereoMolecule conf)
static Coordinates	randomVectorInSphere(java.util.Random r)
static void	repairLig(StereoMolecule lig)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Detail

getCOM

public static Coordinates getCOM(Conformer conf)

getCOM

public static Coordinates getCOM(StereoMolecule conf)

createInitialOrientation

public static Matrix createInitialOrientation(Conformer conf)

calculateMassCovarianceMatrix

public static Matrix calculateMassCovarianceMatrix(Conformer conf)

randomVectorInSphere

public static Coordinates randomVectorInSphere(java.util.Random r)

repairLig

public static void repairLig(StereoMolecule lig)