Package chemaxon.calculations.stereo

Class StereoisomerEnumeration

java.lang.Object
chemaxon.calculations.stereo.StereoisomerEnumeration
All Implemented Interfaces:
Iterator<Molecule>
@PublicApi public class StereoisomerEnumeration extends Object implements Iterator<Molecule>
Enumerates stereoisomers of a molecule considering 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 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

      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 Details

    • 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)

    • hasNext

      public final boolean hasNext()
      Specified by:
      hasNext in interface Iterator<Molecule>

    • next

      public final Molecule next()
      Specified by:
      next in interface Iterator<Molecule>