Package org.openscience.cdk.pharmacophore

Class PharmacophoreAngleBond

java.lang.Object

org.openscience.cdk.ChemObject

org.openscience.cdk.ElectronContainer

org.openscience.cdk.Bond

org.openscience.cdk.pharmacophore.PharmacophoreAngleBond

All Implemented Interfaces:

Serializable, Cloneable, IBond, ICDKObject, IChemObject, IElectronContainer

public class PharmacophoreAngleBond
extends Bond

Represents an angle relationship between three pharmacophore groups.

Author:

Rajarshi Guha

See Also:

• PharmacophoreAtom
• Serialized Form

Keywords:

pharmacophore, 3D isomorphism

Nested Class Summary

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

IBond.Display, IBond.Order, IBond.Stereo

Field Summary

Fields inherited from class org.openscience.cdk.Bond

atomCount, atoms, display, order

Fields inherited from class org.openscience.cdk.ElectronContainer

electronCount

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

ALIPHATIC, AROMATIC, CONJUGATED, HYDROGEN_BOND_ACCEPTOR, HYDROGEN_BOND_DONOR, IN_RING, MAPPED, MARKUSH, NOT_IN_RING, PLACED, REACTIVE_CENTER, SINGLE_OR_DOUBLE, TYPEABLE, VISITED

Constructor Summary

Constructors

Constructor	Description
PharmacophoreAngleBond(PharmacophoreAtom patom1, PharmacophoreAtom patom2, PharmacophoreAtom patom3)	Create a pharmacophore distance constraint.

Method Summary

Modifier and Type	Method	Description
double	getBondLength()	Get the angle between the three pharmacophore groups that make up the constraint.

Methods inherited from class org.openscience.cdk.Bond

atoms, clone, compare, contains, equals, get2DCenter, get3DCenter, getAtom, getAtomCount, getBegin, getConnectedAtom, getConnectedAtoms, getContainer, getDisplay, getEnd, getIndex, getOrder, getOther, getStereo, hashCode, isAromatic, isConnectedTo, isInRing, setAtom, setAtoms, setDisplay, setIsAromatic, setIsInRing, setOrder, setStereo, toString

Methods inherited from class org.openscience.cdk.ElectronContainer

getElectronCount, setElectronCount

Methods inherited from class org.openscience.cdk.ChemObject

addListener, addProperties, clear, flags, getBuilder, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, getProperty, is, notifyChanged, notifyChanged, removeListener, removeProperty, set, setFlag, setFlags, setID, setNotification, setProperties, setProperty, shallowCopy

Methods inherited from class java.lang.Object

finalize, getClass, notify, notifyAll, wait, wait, wait

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

getConnectedAtom

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

getBuilder

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

addListener, addProperties, clear, flags, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, getProperty, is, notifyChanged, notifyChanged, removeListener, removeProperty, set, setFlag, setFlags, setID, setNotification, setProperties, setProperty

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

getElectronCount, setElectronCount

Constructor Details

PharmacophoreAngleBond

public PharmacophoreAngleBond(PharmacophoreAtom patom1,
 PharmacophoreAtom patom2,
 PharmacophoreAtom patom3)

Create a pharmacophore distance constraint.

Parameters:

patom1 - The first pharmacophore group

patom2 - The second pharmacophore group

patom3 - The third pharmacophore group

Method Details

getBondLength

public double getBondLength()

Get the angle between the three pharmacophore groups that make up the constraint.

Returns:

The angle in degrees between the two groups