@PublicAPI public class StereoisomerEnumeration extends com.google.common.collect.AbstractIterator<Molecule>
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 }
StereoisomerSettings
Constructor and Description |
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StereoisomerEnumeration(Molecule molecule)
Constructs a StereoisomerEnumeration object with default settings.
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StereoisomerEnumeration(Molecule molecule,
StereoisomerSettings settings)
Construct new StereoisomerEnumeration object.
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StereoisomerEnumeration(Molecule molecule,
StereoisomerSettings settings,
java.lang.String licenseEnvironment)
Construct new StereoisomerEnumeration object.
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Modifier and Type | Method and Description |
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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.
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java.util.List<Molecule> |
getStereoisomers()
Returns the list of generated stereoisomers.
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void |
setLicenseEnvironment(java.lang.String licenseEnv) |
endOfData, hasNext, next, peek
public StereoisomerEnumeration(Molecule molecule, StereoisomerSettings settings, java.lang.String licenseEnvironment)
molecule
- input molecule.settings
- setting object of this class: StereoisomerSettings
licenseEnvironment
- license environment variablepublic StereoisomerEnumeration(Molecule molecule, StereoisomerSettings settings)
molecule
- input molecule.settings
- setting object of this class: StereoisomerSettings
public StereoisomerEnumeration(Molecule molecule)
molecule
- input moleculepublic int getStereoisomerCount()
public java.util.List<Molecule> getStereoisomers()
public int getEstimatedStereoisomerCount()
public void setLicenseEnvironment(java.lang.String licenseEnv)