com.chemaxon.calculations.stereoisomers

Class StereoisomerEnumeration

java.lang.Object

com.google.common.collect.UnmodifiableIterator<T>

com.google.common.collect.AbstractIterator<Molecule>

com.chemaxon.calculations.stereoisomers.StereoisomerEnumeration

All Implemented Interfaces:

Iterator<Molecule>

@Beta
public class StereoisomerEnumeration
extends AbstractIterator<Molecule>

Enumerates stereoisomers of the specified molecule. Iterate over all tetrahedral and cis-trans stereocenters.
API usage example:

 
   // read molecule
   Molecule inputMolecule = ...
   
   // create the new setting
   StereoisomerSettings settings = StereoisomerSettings.create();
   // construct new calculation
   StereoisomerEnumeration enumeration = new StereoisomerEnumeration(inputMolecule, settings);
    
   // iterate over all stereoisomers
   while (enumeration.hasNext()) {
      // calculate the next isomer
      Molecule isomer = enumeration.next();
      // do something with molecule ...
   }
 

Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.

Since:

Marvin 14.12.15

Author:

Laszlo Antal

See Also:

StereoAnalysis

Constructor Summary

Constructors

Constructor and Description
StereoisomerEnumeration(Molecule molecule) Constructs a StereoisomerEnumeration object with default settings.
StereoisomerEnumeration(Molecule molecule, StereoisomerSettings settings) Construct new StereoisomerEnumeration object.
StereoisomerEnumeration(Molecule molecule, StereoisomerSettings settings, String licenseEnvironment) Construct new StereoisomerEnumeration object.

Method Summary

Methods

Modifier and Type	Method and Description
protected Molecule	computeNext()
int	getEstimatedStereoisomerCount() Gets the number of stereoisomers, if molecule does not contain pseudo stereocenters. # of stereoisomer = 2 ^ stereocenter count
int	getStereoisomerCount() Returns the number of stereoisomers.
List<Molecule>	getStereoisomers() Returns the list of generated stereoisomers.
void	setLicenseEnvironment(String licenseEnv)

Methods inherited from class com.google.common.collect.AbstractIterator

endOfData, hasNext, next, peek

Methods inherited from class com.google.common.collect.UnmodifiableIterator

remove

Methods inherited from class java.lang.Object

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

Constructor Detail

StereoisomerEnumeration

public StereoisomerEnumeration(Molecule molecule,
                       StereoisomerSettings settings,
                       String licenseEnvironment)

Construct new StereoisomerEnumeration object.

Parameters:

molecule - input molecule.

settings - setting object of this class: StereoisomerSettings

licenseEnvironment - license environment variable

StereoisomerEnumeration

public StereoisomerEnumeration(Molecule molecule,
                       StereoisomerSettings settings)

Construct new StereoisomerEnumeration object.

Parameters:

molecule - input molecule.

settings - setting object of this class: StereoisomerSettings

StereoisomerEnumeration

public StereoisomerEnumeration(Molecule molecule)

Constructs a StereoisomerEnumeration object with default settings.

Parameters:

molecule - input molecule

Method Detail

getStereoisomerCount

public int getStereoisomerCount()

Returns the number of stereoisomers.

Returns:

number of stereoisomers

getStereoisomers

public List<Molecule> getStereoisomers()

Returns the list of generated stereoisomers.

Returns:

list of generated stereoisomers

getEstimatedStereoisomerCount

public int getEstimatedStereoisomerCount()

Gets the number of stereoisomers, if molecule does not contain pseudo stereocenters.
# of stereoisomer = 2 ^ stereocenter count

Returns:

stereoisomer count

setLicenseEnvironment

public void setLicenseEnvironment(String licenseEnv)

computeNext

protected Molecule computeNext()

Specified by:

computeNext in class AbstractIterator<Molecule>