chemaxon.core.calculations.stereo

Class CIPStereoRecognizer

java.lang.Object

chemaxon.core.calculations.stereo.CIPStereoRecognizer

public class CIPStereoRecognizer
extends Object

Detection of Cahn-Ingold-Prelog (CIP) stereo descriptors: tetrahedral, axial, cis/trans and atrop stereo features.

Since:

Marvin 5.6, 2011.06.03.

Author:

Erika Biro, Janos Kendi, Andras Volford, Zsuzsanna Szabo, Peter Cseh, Peter Vadasz

See Also:

CIPStereoDescriptorIface.CIPValue.TetrahedralStereoValue, CIPStereoDescriptorIface.CIPValue.AxialStereoValue, CIPStereoDescriptorIface.CIPValue.AtropStereoValue, CIPStereoDescriptorIface.CIPValue.CisTransStereoValue, TetrahedralStereoDescriptor, AxialStereoDescriptor, AtropStereoDescriptor, CisTransStereoDescriptor

Constructor Summary

Constructors

Constructor and Description
CIPStereoRecognizer()

Method Summary

Methods

Modifier and Type	Method and Description
static Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph molecule) Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.
static Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph molecule, boolean iupac)
static Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph molecule, EnumSet<CIPStereoDescriptorIface.CIPType> descriptorTypes) Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.

Methods inherited from class java.lang.Object

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

Constructor Detail

CIPStereoRecognizer

public CIPStereoRecognizer()

Method Detail

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph molecule)

Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.

Parameters:

molecule - the molecule to calculate the stereo descriptors for

Returns:

the calculated stereo descriptors

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph molecule,
                                                                 boolean iupac)

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph molecule,
                                                                 EnumSet<CIPStereoDescriptorIface.CIPType> descriptorTypes)

Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.

Parameters:

molecule - the molecule to calculate the stereo descriptors for

descriptorTypes - descriptors which should be calculated

Returns:

the calculated stereo descriptors