Package chemaxon.calculations.cip

Class CIPStereoCalculator

java.lang.Object

chemaxon.calculations.cip.CIPStereoCalculator

@PublicAPI
public class CIPStereoCalculator
extends 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.

Method Summary

Modifier and Type	Method	Description
static Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph mol)
static Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph mol, boolean iupac)
static Collection<CIPStereoDescriptorIface>	calculateCIPStereoDescriptors(MoleculeGraph mol, 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

Method Details

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph mol)

calculateCIPStereoDescriptors

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

calculateCIPStereoDescriptors

public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph mol,
 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