Package chemaxon.standardizer

Class Standardizer

java.lang.Object
chemaxon.standardizer.Standardizer
@PublicApi public class Standardizer extends Object
Performs the standardization determined by the XML configuration file, or simple action string configuration.
See the documentation for details:

API usage examples:

  1. A simple example: 
     Standardizer standardizer = new Standardizer(new File("standardize.xml"));
 standardizer.standardize(molecule);
  2. A more complex example with importing molecules, standardization with a final clean action to arrange changed atoms, storing standardization information in molecule properties and finally exporting the molecules in SDF format: 
     // create Standardizer based on a XML configuration file
 Standardizer standardizer = new Standardizer(new File("config.xml"));
 try {
     Molecule molecule = null;
     MolExporter exporter = new MolExporter(System.out, "sdf");
     MolImporter importer = new MolImporter("mols.sdf");
     while ((molecule = importer.read()) != null) {

     // standardize molecule
     standardizer.standardize(molecule);

     // get applied task indexes
     int[] appliedTaskIndexes = standardizer.getAppliedTaskIndexes();

     // get applied task IDs
     String[] appliedTaskIdentifiers = standardizer.getAppliedTaskIDs();

     // store applied task indexes and IDs in molecule properties
     StringBuilder indexPropertyValue = new StringBuilder();
     for (int i = 0; i < appliedTaskIndexes.length; ++i) {
         indexPropertyValue.append(appliedTaskIndexes[i]);
         indexPropertyValue.append(" ");
     }
     StringBuilder identifierPropertyValue = new StringBuilder();
     for (int i = 0; i < appliedTaskIdentifiers.length; ++i) {
         identifierPropertyValue.append(appliedTaskIdentifiers[i]);
         identifierPropertyValue.append(" ");
     }
     molecule.setProperty("TASK_INDEXES", indexPropertyValue.toString());
     molecule.setProperty("TASK_IDS", identifierPropertyValue.toString());

     // write output
     exporter.write(molecule);
     }
     importer.close();
     exporter.close();
 } catch (LicenseException e) {
     e.printStackTrace();
 } catch (IOException e) {
     e.printStackTrace();
 }
Configuration
Defines a sequence of standardizer actions, that should be executed, see StandardizerConfiguration Configuration error
If the provided configuration contains errors, the standardize(Molecule) method throws IllegalArgumentException by default. When the method setIgnoreConfigurationErrors(boolean) is called with true value beforehand, faulty actions are not executed, error message or exception should not occur!
If errors of configuration needs to be checked, use the getConfiguration() method to get the configuration, and check the validity of the configuration by using the function StandardizerConfiguration.isValid().
Standardizer actions
All built-in standardizer actions can be used with the Standardizer. To use external standardizer actions, the XML factory-configuration file userdefinedstandardizers.xml should be placed at the $HOME/chemaxon folder containing the list of user-defined checkers. For more information see StandardizerActionFactory
Built-in standardizer actions
Built in standardizer actions are located in the packages chemaxon.standardizer.actions and chemaxon.standardizer.advancedactions
Concurrent usage
Standardizer works on a single thread. If there are more target molecules, we advise to create more Standardizer instances (by cloning an existing one), and processing the molecules concurrently. For more information see ConcurrentStandardizerProcessor
Logging
Logs are generated to a Logger, that can be collected by using StandardizerLogger.getLogger() method. As for now, only Level.WARNING and Level.SEVERE logs are generated.
Since:
5.11
See Also:

  • Field Details

  • Constructor Details

    • Standardizer

      public Standardizer(String configuration) throws IllegalArgumentException
      Initializes a new standardizer with auto-recognized XML or action string configuration

      Configurations containing references to molecule files does not work this way! If you have configurations containing references to external files, use the constructors that provide information on the path ( e.g. Standardizer(File) or Standardizer(String, String)

      Parameters:
      configuration - the configuration defined by action string or XML
      Throws:
      IllegalArgumentException - on invalid configuration

    • Standardizer

      public Standardizer(String configuration, String path) throws IllegalArgumentException
      Initializes a new standardizer with auto-recognized XML or action string configuration
      Parameters:
      configuration - the configuration defined by action string or XML
      path - the root path of referenced contents in the configuration
      Throws:
      IllegalArgumentException - on invalid configuration

    • Standardizer

      public Standardizer(File file) throws IllegalArgumentException
      Initializes a new standardizer with XML configuration
      Parameters:
      file - the configuration XML input file
      Throws:
      IllegalArgumentException - on invalid configuration

    • Standardizer

      public Standardizer(InputStream stream) throws IllegalArgumentException
      Initializes a new standardizer with XML configuration

      Configurations containing references to molecule files does not work this way! If you may have configurations containing references, use the constructors that provide information on the path ( e.g. Standardizer(File) or Standardizer(String, String)

      Parameters:
      stream - the configuration XML input stream
      Throws:
      IllegalArgumentException - on invalid configuration

    • Standardizer

      public Standardizer(StandardizerConfiguration configuration) throws IllegalArgumentException
      Initializes a new standardizer with XML configuration
      Parameters:
      configuration - the configuration of the standardizer
      Throws:
      IllegalArgumentException - on invalid configuration

    • Standardizer

      public Standardizer(Standardizer standardizer)
      Initializes a new standardizer based on an existing standardizer
      Parameters:
      standardizer - an initialized standardizer instance as a base
      Throws:
      IllegalArgumentException - on invalid configuration

  • Method Details

    • isLicensed

      public boolean isLicensed()
      Gets whether the standardizer is licensed
      Returns:
      whether the standardizer is licensed

    • setLicenseEnvironment

      public void setLicenseEnvironment(String env)
      Sets the license environment. For internal usage only.
      Parameters:
      env - the license environment

    • getOldToNew

      public int[] getOldToNew()
      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

    • getNewToOld

      public int[] getNewToOld()
      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

    • setFinalClean

      @Deprecated(forRemoval=true) @SubjectToRemoval(date=JUL_01_2025) public void setFinalClean() throws IllegalArgumentException
      Deprecated, for removal: This API element is subject to removal in a future version.
      use ConfigurationUtility.setFinalClean(StandardizerConfiguration) on the configuration returned by the method getConfiguration()
      Sets final clean task: original molecule dimension, partial, optional.
      Throws:
      IllegalArgumentException

    • setFinalClean

      @Deprecated(forRemoval=true) @SubjectToRemoval(date=JUL_01_2025) public void setFinalClean(int dim) throws IllegalArgumentException
      Deprecated, for removal: This API element is subject to removal in a future version.
      use ConfigurationUtility.setFinalClean(StandardizerConfiguration, int) on the configuration returned by the method getConfiguration()
      Sets final clean task: partial, target-only.
      Parameters:
      dim - is the clean dimension, set -1 for the original molecule dimension
      Throws:
      IllegalArgumentException

    • setFinalClean

      @Deprecated(forRemoval=true) @SubjectToRemoval(date=JUL_01_2025) public void setFinalClean(int dim, boolean partial) throws IllegalArgumentException
      Deprecated, for removal: This API element is subject to removal in a future version.
      use ConfigurationUtility.setFinalClean(StandardizerConfiguration, int, boolean) on the configuration returned by the method getConfiguration()
      Sets final clean task: target-only.
      Parameters:
      dim - is the clean dimension, currently partial clean only works in 2D - if set to 3 then full clean is performed
      partial - is true if only the changing atoms should be cleaned, false if full clean is needed - if the clean dimension is different from the molecule dimension then always full clean is performed
      Throws:
      IllegalArgumentException

    • standardize

      public List<Changes> standardize(Molecule mol) throws LicenseException, IllegalArgumentException
      Standardization for one input molecule: performs the standardization actions according to the XML configuration. The input molecule is transformed and returned, no new molecule object is created. If the input molecule is a reaction then each reactant/product is standardized.
      Parameters:
      mol - is the input molecule to be standardized
      Returns:
      the list of changes applied by the standardizer (each entry of the list is a change set of a standardizer action execution)
      Throws:
      LicenseException - if there is no valid license
      IllegalArgumentException - if the parameter molecule, or the set configuration is not valid

    • getAppliedTaskIndexes

      public int[] getAppliedTaskIndexes()
      Returns the indexes of tasks applied to the last input molecule. Indexing is 0-based, with the largest index which equals to the number of tasks meaning the final clean action.
      Returns:
      the indexes of tasks applied to the last input molecule

    • getAppliedTaskIDs

      public String[] getAppliedTaskIDs()
      Returns the IDs of tasks applied to the last input molecule. The ID
      Returns:
      the IDs of tasks applied to the last input molecule

    • setFinalStereoFix

      public void setFinalStereoFix(boolean clean)
      Sets to perform final stereo fixes.
      Parameters:
      clean - if true then final stereo fix is performed

    • setActiveGroups

      @Deprecated public void setActiveGroups(String[] groups)
      Deprecated.
      use ConfigurationUtility.filterGroups(StandardizerConfiguration, String[]) on the configuration returned by the method getConfiguration()
      Sets the active groups of the runners
      Parameters:
      groups - the list of names of active groups

    • getConfiguration

      public StandardizerConfiguration getConfiguration()
      Gets the configuration of the standardizer. Note that modifications on the configuration is not applied to the standardizer.
      Returns:
      the configuration of the standardizer

    • getLicenseEnvironment

      public String getLicenseEnvironment()
      Gets the license environment of the standardizer
      Returns:
      the license environment of the standardizer

    • isStereoFix

      public boolean isStereoFix()
      Gets whether last stereo fix should be applied
      Returns:
      whether last stereo fix should be applied

    • setIgnoreConfigurationErrors

      public void setIgnoreConfigurationErrors(boolean ignore)
      Sets whether the configuration errors should be ignored by the standardization process.
      When configuration errors are ignored, invalid standardizer actions in the configuration are not executed, however all valid actions are to be executed.
      When configuration errors are not ignored, IllegalArgumentException thrown when standardize(Molecule) method is called on an invalid configuration.
      Parameters:
      ignore - true if configuration errors should be ignored