Class StereoisomerEnumeration
java.lang.Object
com.google.common.collect.UnmodifiableIterator<T>
com.google.common.collect.AbstractIterator<Molecule>
com.chemaxon.calculations.stereoisomers.StereoisomerEnumeration
@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:
-
Constructor Summary
ConstructorsConstructorDescriptionStereoisomerEnumeration
(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 TypeMethodDescriptionprotected Molecule
int
Gets the number of stereoisomers, if molecule does not contain pseudo stereocenters.
# of stereoisomer = 2 ^ stereocenter countint
Returns the number of stereoisomers.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 Details
-
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
Construct new StereoisomerEnumeration object.- Parameters:
molecule
- input molecule.settings
- setting object of this class:StereoisomerSettings
-
StereoisomerEnumeration
Constructs a StereoisomerEnumeration object with default settings.- Parameters:
molecule
- input molecule
-
-
Method Details
-
getStereoisomerCount
public int getStereoisomerCount()Returns the number of stereoisomers.- Returns:
- number of stereoisomers
-
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
-
computeNext
- Specified by:
computeNext
in classcom.google.common.collect.AbstractIterator<Molecule>
-