Package 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>

@PublicAPI
public class StereoisomerEnumeration
extends com.google.common.collect.AbstractIterator<Molecule>

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

API usage example:

   // construct new calculation with default settings
   StereoisomerEnumeration enumeration =
       new StereoisomerEnumeration(inputMolecule, StereoisomerSettings.create());

   while (enumeration.hasNext()) {            // iterate over all stereoisomers
      Molecule isomer = enumeration.next();   // calculate the next isomer
      ...                                     // do something with molecule
   }
 

Since:

Marvin 14.12.15

See Also:

StereoisomerSettings

Constructor Summary

Constructors

Constructor	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

Modifier and Type	Method	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

Methods inherited from interface java.util.Iterator

forEachRemaining

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