Package chemaxon.standardizer.concurrent

Class StandardizerResult

java.lang.Object
chemaxon.standardizer.concurrent.StandardizerResult
@PublicApi public class StandardizerResult extends Object
Result of a standardization process for a molecule
Since:
6.0

  • Constructor Details

    • StandardizerResult

      public StandardizerResult(Molecule original, Molecule standardized, List<Changes> changeList, List<StandardizerAction> appliedActions)
      Initializes a standardizer result for a successful execution
      Parameters:
      original - the original molecule
      standardized - the standardized molecule
      changeList - the list of changes
      appliedActions - the applied actions

    • StandardizerResult

      public StandardizerResult(Molecule original, Molecule standardized, List<StandardizerAction> appliedActions)
      Initializes a standardizer result for a successful execution
      Parameters:
      original - the original molecule
      standardized - the standardized molecule
      appliedActions - the applied actions
      Since:
      JChem 6.4

    • StandardizerResult

      public StandardizerResult(Molecule original, Exception exception)
      Initializes a standardizer result for an error
      Parameters:
      original - the original molecule
      exception - the exception of the error

  • Method Details

    • getOriginal

      public Molecule getOriginal()
      Gets the original molecule
      Returns:
      the original molecule

    • getStandardized

      public Molecule getStandardized()
      Gets the standardized molecule
      Returns:
      the standardized molecule

    • getAppliedActions

      public List<StandardizerAction> getAppliedActions()
      Gets the list of applied actions
      Returns:
      the list of applied actions

    • getChangeList

      public List<Changes> getChangeList()
      Gets the list of applied changes
      Returns:
      the list of applied changes

    • getNewToOldMap

      public int[] getNewToOldMap()
      Returns the new -> old atom index mapping.
      newToOld[i]==j means that the i-th atom of the new molecule corresponds to the j-th atom of the old molecule.
      Returns:
      the new -> old atom index mapping

    • getOldToNewMap

      public int[] getOldToNewMap()
      Returns the old -> new atom index mapping.
      oldToNew[i]==j means that the i-th atom of the old molecule corresponds to the j-th atom of the new molecule.
      Returns:
      the old -> new atom index mapping

    • getChangeMap

      public Map<StandardizerAction,Changes> getChangeMap()
      The map containing the applied changes for each applied actions
      Returns:
      map containing the applied changes for each applied actions

    • getOccurredException

      public Exception getOccurredException()
      Gets the exception occurred during standardization process
      Returns:
      the exception occurred during standardization process

    • isExceptionOccurred

      public boolean isExceptionOccurred()
      Gets whether an exception occurred during standardization
      Returns:
      whether an exception occurred during standardization