Package chemaxon.core.calculations.stereo

Class CIPStereoRecognizer

java.lang.Object

chemaxon.core.calculations.stereo.CIPStereoRecognizer

@PublicAPI
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.

See Also:

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

Constructor Summary

Constructors

Constructor	Description
CIPStereoRecognizer()

Method Summary

Modifier and Type	Method	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 Details

CIPStereoRecognizer

public CIPStereoRecognizer()

Method Details

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