org.openscience.cdk.pharmacophore
Class PharmacophoreBond

java.lang.Object
  org.openscience.cdk.ChemObject
      org.openscience.cdk.ElectronContainer
          org.openscience.cdk.Bond
              org.openscience.cdk.pharmacophore.PharmacophoreBond

All Implemented Interfaces:

Serializable, Cloneable, IBond, ICDKObject, IChemObject, IElectronContainer

@TestClass(value="org.openscience.cdk.pharmacophore.PharmacophoreBondTest")
public class PharmacophoreBond
extends Bond

Represents a distance relationship between two pharmacophore groups.

Author:

Rajarshi Guha

See Also:

PharmacophoreAtom, Serialized Form

Keywords:

pharmacophore, 3D isomorphism

Belongs to CDK module:

pcore

Source code:

cdk-1.4.x

Nested Class Summary

Nested classes/interfaces inherited from interface org.openscience.cdk.interfaces.IBond

IBond.Order, IBond.Stereo

Constructor Summary

PharmacophoreBond(PharmacophoreAtom patom1, PharmacophoreAtom patom2)
Create a pharmacophore distance constraint.

Method Summary

double

getBondLength() Get the distance between the two pharmacophore groups that make up the constraint.

Methods inherited from class org.openscience.cdk.Bond

atoms, clone, compare, contains, get2DCenter, get3DCenter, getAtom, getAtomCount, getConnectedAtom, getConnectedAtoms, getOrder, getStereo, isConnectedTo, setAtom, setAtoms, setOrder, setStereo, toString

Methods inherited from class org.openscience.cdk.ElectronContainer

getElectronCount, setElectronCount

Methods inherited from class org.openscience.cdk.ChemObject

addListener, getBuilder, getFlag, getFlags, getID, getListenerCount, getNotification, getProperties, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty, shallowCopy

Methods inherited from class java.lang.Object

equals, getClass, hashCode, notify, notifyAll, wait, wait, wait

Methods inherited from interface org.openscience.cdk.interfaces.IElectronContainer

getElectronCount, setElectronCount

Methods inherited from interface org.openscience.cdk.interfaces.IChemObject

addListener, getFlag, getFlags, getID, getListenerCount, getNotification, getProperties, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty

Methods inherited from interface org.openscience.cdk.interfaces.ICDKObject

getBuilder

Constructor Detail

PharmacophoreBond

public PharmacophoreBond(PharmacophoreAtom patom1,
                         PharmacophoreAtom patom2)

Create a pharmacophore distance constraint.

Parameters:

patom1 - The first pharmacophore group

patom2 - The second pharmacophore group

Method Detail

getBondLength

@TestMethod(value="testGetBondLength")
public double getBondLength()

Get the distance between the two pharmacophore groups that make up the constraint.

Returns:

The distance between the two groups