Class 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 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>