chemaxon.calculations.cip

Class CIPStereoCalculator

java.lang.Object

chemaxon.calculations.cip.CIPStereoCalculator

@PublicAPI
public class CIPStereoCalculator
extends java.lang.Object

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

Since:

Marvin 6.4, 2014.05.16.

Version:

Marvin 6.4, 5/16/2014

Author:

Daniel Zatonyi, Janos Kendi, Mate Steiner

Constructor Summary

Constructors

Constructor and Description
CIPStereoCalculator()

Method Summary

Modifier and Type	Method and Description
static java.util.Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph mol)
static java.util.Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph mol, boolean iupac)
static java.util.Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph mol, java.util.EnumSet<CIPStereoDescriptorIface.CIPType> 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 Detail

CIPStereoCalculator

public CIPStereoCalculator()

Method Detail

calculateCIPStereoDescriptors

public static java.util.Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph mol)

calculateCIPStereoDescriptors

public static java.util.Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph mol,
                                                                                           boolean iupac)

calculateCIPStereoDescriptors

public static java.util.Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph mol,
                                                                                           java.util.EnumSet<CIPStereoDescriptorIface.CIPType> types,
                                                                                           boolean iupac)

Calculates the stereo descriptors of the given molecule.

Parameters:

mol - molecule to process

Returns:

collection of the calculated descriptors