Class StereoisomerEnumeration
- java.lang.Object
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- com.google.common.collect.UnmodifiableIterator<T>
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- com.google.common.collect.AbstractIterator<Molecule>
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- com.chemaxon.calculations.stereoisomers.StereoisomerEnumeration
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@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
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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.
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Method Summary
All Methods Instance Methods Concrete Methods 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 countint
getStereoisomerCount()
Returns the number of stereoisomers.List<Molecule>
getStereoisomers()
Returns the list of generated stereoisomers.void
setLicenseEnvironment(String licenseEnv)
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Methods inherited from class com.google.common.collect.AbstractIterator
endOfData, hasNext, next, peek
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface java.util.Iterator
forEachRemaining
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Constructor Detail
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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
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StereoisomerEnumeration
public StereoisomerEnumeration(Molecule molecule, StereoisomerSettings settings)
Construct new StereoisomerEnumeration object.- Parameters:
molecule
- input molecule.settings
- setting object of this class:StereoisomerSettings
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StereoisomerEnumeration
public StereoisomerEnumeration(Molecule molecule)
Constructs a StereoisomerEnumeration object with default settings.- Parameters:
molecule
- input molecule
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Method Detail
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getStereoisomerCount
public int getStereoisomerCount()
Returns the number of stereoisomers.- Returns:
- number of stereoisomers
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getStereoisomers
public List<Molecule> getStereoisomers()
Returns the list of generated stereoisomers.- Returns:
- list of generated stereoisomers
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getEstimatedStereoisomerCount
public int getEstimatedStereoisomerCount()
Gets the number of stereoisomers, if molecule does not contain pseudo stereocenters.
# of stereoisomer = 2 ^ stereocenter count- Returns:
- stereoisomer count
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setLicenseEnvironment
public void setLicenseEnvironment(String licenseEnv)
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