Package chemaxon.core.calculations.stereo

Class CIPStereoCalculator

java.lang.Object

chemaxon.core.calculations.stereo.CIPStereoCalculator

@PublicApi
public class CIPStereoCalculator
extends Object

Stereo calculator with the Cahn, Ingold, Prelog (CIP) priority rules. Detects the tetrahedral, axial, cis/trans and atrop stereo features.

Since:

Marvin 6.4, 2014.05.16.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static final record	CIPStereoCalculator.CIPStereoCalculatorResult	Wrapper for the calculated descriptor with timeout information.

Constructor Summary

Constructors

Constructor	Description
CIPStereoCalculator()

Method Summary

Modifier and Type	Method	Description
static Collection<CIPStereoCalculator.CIPStereoCalculatorResult>	calculate(MoleculeGraph mol, EnumSet<CIPStereoType> types, boolean iupac)	Calculates the stereo descriptors of the given molecule with timeout information.
static Collection<CIPStereoDescriptor>	calculateCIPStereoDescriptors(MoleculeGraph mol)	Calculates the stereo descriptors of the given molecule.
static Collection<CIPStereoDescriptor>	calculateCIPStereoDescriptors(MoleculeGraph mol, boolean iupac)	Calculates the stereo descriptors of the given molecule.
static Collection<CIPStereoDescriptor>	calculateCIPStereoDescriptors(MoleculeGraph mol, EnumSet<CIPStereoType> types, boolean iupac)	Calculates the stereo descriptors of the given molecule.

Methods inherited from class java.lang.Object

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

Constructor Details

CIPStereoCalculator

public CIPStereoCalculator()

Method Details

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptor> calculateCIPStereoDescriptors(MoleculeGraph mol)

Calculates the stereo descriptors of the given molecule.

Parameters:

mol - molecule to process

Returns:

collection of the calculated descriptors

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptor> calculateCIPStereoDescriptors(MoleculeGraph mol,
 boolean iupac)

Calculates the stereo descriptors of the given molecule.

Parameters:

mol - molecule to process

iupac - if iupac type descriptors should be calculated

Returns:

collection of the calculated descriptors

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptor> calculateCIPStereoDescriptors(MoleculeGraph mol,
 EnumSet<CIPStereoType> types,
 boolean iupac)

Calculates the stereo descriptors of the given molecule.

Parameters:

mol - molecule to process

types - cip types to calculate

iupac - if iupac type descriptors should be calculated

Returns:

collection of the calculated descriptors

calculate

public static Collection<CIPStereoCalculator.CIPStereoCalculatorResult> calculate(MoleculeGraph mol,
 EnumSet<CIPStereoType> types,
 boolean iupac)

Calculates the stereo descriptors of the given molecule with timeout information. The returned wrapped stereo descriptors are the same as the ones returned by calculateCIPStereoDescriptors(MoleculeGraph, EnumSet, boolean), but with additional information on whether the calculation of the descriptor had to be stopped due timeout.

Parameters:

mol - molecule to process

types - cip types to calculate

iupac - if iupac type descriptors should be calculated

Returns:

collection of the calculated descriptors