Package org.openscience.cdk.pharmacophore

Class PharmacophoreQueryAtom

java.lang.Object

org.openscience.cdk.ChemObject

org.openscience.cdk.Element

org.openscience.cdk.Isotope

org.openscience.cdk.AtomType

org.openscience.cdk.Atom

org.openscience.cdk.pharmacophore.PharmacophoreQueryAtom

All Implemented Interfaces:

Serializable, Cloneable, IAtom, IAtomType, ICDKObject, IChemObject, IElement, IIsotope, IQueryAtom

public class PharmacophoreQueryAtom
extends Atom
implements IQueryAtom

Represents a query pharmacophore group. This class is meant to be used to construct pharmacophore queries in conjunction with PharmacophoreQueryBond and an QueryAtomContainer.

Author:

Rajarshi Guha

See Also:

• PharmacophoreQueryBond
• QueryAtomContainer
• PharmacophoreMatcher
• Serialized Form

Keywords:

pharmacophore, 3D isomorphism

Nested Class Summary

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

IAtomType.Hybridization

Field Summary

Fields inherited from class org.openscience.cdk.Atom

charge, fractionalPoint3d, hydrogenCount, point2d, point3d, stereoParity

Fields inherited from class org.openscience.cdk.AtomType

electronValency, formalCharge, formalNeighbourCount, hybridization

Fields inherited from class org.openscience.cdk.Isotope

exactMass, naturalAbundance

Fields inherited from class org.openscience.cdk.Element

atomicNumber

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

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

Ac, Ag, Al, Am, Ar, As, At, Au, B, Ba, Be, Bh, Bi, Bk, Br, C, Ca, Cd, Ce, Cf, Cl, Cm, Cn, Co, Cr, Cs, Cu, Db, Ds, Dy, Er, Es, Eu, F, Fe, Fl, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, Hs, I, In, Ir, K, Kr, La, Li, Lr, Lu, Lv, Mc, Md, Mg, Mn, Mo, Mt, N, Na, Nb, Nd, Ne, Nh, Ni, No, Np, O, Og, Os, P, Pa, Pb, Pd, Pm, Po, Pr, Pt, Pu, Ra, Rb, Re, Rf, Rg, Rh, Rn, Ru, S, Sb, Sc, Se, Sg, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, Ts, U, V, W, Wildcard, Xe, Y, Yb, Zn, Zr

Constructor Summary

Constructors

Constructor	Description
PharmacophoreQueryAtom(String symbol, String smarts)	Creat a new query pharmacophore group

Method Summary

Modifier and Type	Method	Description
String	getSmarts()	Get the SMARTS pattern for this pharmacophore group.
String	getSymbol()	Returns the element symbol of this element.
boolean	matches(IAtom atom)	Checks whether this query atom matches a target atom.
void	setSymbol(String symbol)	Sets the element symbol of this element.
String	toString()	String representation of this pharmacophore group.

Methods inherited from class org.openscience.cdk.Atom

bonds, clone, compare, equals, getBond, getBondCount, getCharge, getContainer, getFractionalPoint3d, getImplicitHydrogenCount, getIndex, getMapIdx, getPoint2d, getPoint3d, getStereoParity, hashCode, setCharge, setFractionalPoint3d, setImplicitHydrogenCount, setMapIdx, setPoint2d, setPoint3d, setStereoParity

Methods inherited from class org.openscience.cdk.AtomType

getAtomTypeName, getBondOrderSum, getCovalentRadius, getFormalCharge, getFormalNeighbourCount, getHybridization, getMaxBondOrder, getValency, setAtomTypeName, setBondOrderSum, setCovalentRadius, setFormalCharge, setFormalNeighbourCount, setHybridization, setMaxBondOrder, setValency

Methods inherited from class org.openscience.cdk.Isotope

getExactMass, getMassNumber, getNaturalAbundance, setExactMass, setMassNumber, setNaturalAbundance

Methods inherited from class org.openscience.cdk.Element

getAtomicNumber, setAtomicNumber

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.IAtom

bonds, clone, getBond, getBondCount, getCharge, getContainer, getFractionalPoint3d, getImplicitHydrogenCount, getIndex, getMapIdx, getPoint2d, getPoint3d, getStereoParity, getTotalHydrogenCount, isAromatic, isInRing, neighbors, setCharge, setFractionalPoint3d, setImplicitHydrogenCount, setIsAromatic, setIsInRing, setMapIdx, setPoint2d, setPoint3d, setStereoParity

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

getAtomTypeName, getBondOrderSum, getCovalentRadius, getFormalCharge, getFormalNeighbourCount, getHybridization, getMaxBondOrder, getValency, setAtomTypeName, setBondOrderSum, setCovalentRadius, setFormalCharge, setFormalNeighbourCount, setHybridization, setMaxBondOrder, setValency

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.IElement

getAtomicNumber, setAtomicNumber

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

getExactMass, getMassNumber, getNaturalAbundance, setExactMass, setMassNumber, setNaturalAbundance

Constructor Details

PharmacophoreQueryAtom

public PharmacophoreQueryAtom(String symbol,
 String smarts)

Creat a new query pharmacophore group

Parameters:

symbol - The symbol for the group

smarts - The SMARTS pattern to be used for matching

Method Details

getSymbol

public String getSymbol()

Returns the element symbol of this element.

Specified by:

getSymbol in interface IElement

Overrides:

getSymbol in class Element

Returns:

The element symbol of this element. Null if unset.

See Also:

• Element.setSymbol(java.lang.String)

setSymbol

public void setSymbol(String symbol)

Sets the element symbol of this element.

Specified by:

setSymbol in interface IElement

Overrides:

setSymbol in class Element

Parameters:

symbol - The element symbol to be assigned to this atom

See Also:

• Element.getSymbol()

getSmarts

public String getSmarts()

Get the SMARTS pattern for this pharmacophore group.

Returns:

The SMARTS pattern

matches

public boolean matches(IAtom atom)

Checks whether this query atom matches a target atom. Currently a query pharmacophore atom will match a target pharmacophore group if the symbols of the two groups match. This is based on the assumption that pharmacophore groups with the same symbol will have the same SMARTS pattern.

Specified by:

matches in interface IQueryAtom

Parameters:

atom - A target pharmacophore group

Returns:

true if the current query group has the same symbol as the target group

toString

public String toString()

String representation of this pharmacophore group.

Specified by:

toString in interface IChemObject

Overrides:

toString in class Atom

Returns:

String representation of this pharmacophore group