chemaxon.checkers

Class StereoCheckUtility

java.lang.Object

chemaxon.checkers.StereoCheckUtility

public class StereoCheckUtility
extends Object

Utility class for stereo chemistry checkers

Since:

5.10

Author:

Imre Barna

Constructor Summary

Constructors

Constructor and Description
StereoCheckUtility()

Method Summary

Methods

Modifier and Type	Method and Description
static List<MolAtom>	getNotAbsoluteRSChiralCenters(List<MolAtom> allRSChiralCenters) Gets the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers
static List<MolAtom>	getNotAbsoluteRSChiralCenters(Molecule mol) Gets the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers
static List<MolAtom>	getrsChiralCenters(Molecule mol) Gets the (r) and (s) stereo centers of the molecule
static List<MolAtom>	getRSChiralCenters(Molecule mol) Gets the (R) and (S) chiral centers of the molecule
static List<MolAtom>	getUndefinedrsChiralCenters(Molecule mol) Gets the undefined (r) and (s) stereo centers of the molecule
static List<MolAtom>	getUndefinedRSChiralCenters(Molecule mol) Gets the undefined (R) and (S) chiral centers of the molecule
static boolean	isStereo(Molecule mol) Gets whether the molecule is stereo

Methods inherited from class java.lang.Object

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

Constructor Detail

StereoCheckUtility

public StereoCheckUtility()

Method Detail

isStereo

public static boolean isStereo(Molecule mol)

Gets whether the molecule is stereo

Parameters:

mol - the target molecule

Returns:

whether the molecule is stereo

getRSChiralCenters

public static List<MolAtom> getRSChiralCenters(Molecule mol)

Gets the (R) and (S) chiral centers of the molecule

Parameters:

mol - the target molecule

Returns:

the (R) and (S) chiral centers of the molecule

getUndefinedRSChiralCenters

public static List<MolAtom> getUndefinedRSChiralCenters(Molecule mol)

Gets the undefined (R) and (S) chiral centers of the molecule

Parameters:

mol - the target molecule

Returns:

the undefined (R) and (S) chiral centers of the molecule

getNotAbsoluteRSChiralCenters

public static List<MolAtom> getNotAbsoluteRSChiralCenters(Molecule mol)

Gets the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers

Parameters:

mol - the target molecule

Returns:

the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers

getNotAbsoluteRSChiralCenters

public static List<MolAtom> getNotAbsoluteRSChiralCenters(List<MolAtom> allRSChiralCenters)

Gets the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers

Parameters:

allRSChiralCenters - list of chiral center atoms

Returns:

the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers

getrsChiralCenters

public static List<MolAtom> getrsChiralCenters(Molecule mol)

Gets the (r) and (s) stereo centers of the molecule

Parameters:

mol - the target molecule

Returns:

the (r) and (s) stereo centers of the molecule

getUndefinedrsChiralCenters

public static List<MolAtom> getUndefinedrsChiralCenters(Molecule mol)

Gets the undefined (r) and (s) stereo centers of the molecule

Parameters:

mol - the target molecule

Returns:

the undefined (r) and (s) stereo centers of the molecule