Package org.openscience.cdk.rinchi

Class RInChIToReaction

java.lang.Object
org.openscience.cdk.rinchi.StatusMessagesOutput
org.openscience.cdk.rinchi.RInChIToReaction
public final class RInChIToReaction extends StatusMessagesOutput
This class generates a CDK IReaction for a given IUPAC Reaction International Chemical Identifier (RInChI).

At its core, the conversion of a given RInChI to a CDK reaction object is based on the JNA wrapper for the native InChI C++ library. Consequently, any limitation of InChIToStructure also impacts on the conversion implemented in this class.

Please note that there are no exceptions thrown if an issue is encountered during processing. Instead, a StatusMessagesOutput.Status can be retrieved with StatusMessagesOutput.getStatus() that should be assessed. If the status is not StatusMessagesOutput.Status.SUCCESS emitted messages can be accessed with StatusMessagesOutput.getMessages(). These messages should capture relevant information about what exactly went wrong.

Given a RInChI string a CDK reaction object can be produced as follows: 
     IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance();
     String rinchi = ....
     RInChIToReaction rinchiToReaction = new RInChIToReaction(rinchi, builder);
     if (rinchiToReaction.getStatus() == Status.SUCCESS) {
         IReaction reaction = rinchiToReaction.getReaction();
     } else {
         System.out.printf("RInChIToReaction came back with status %s: %s",
           rinchiToReaction.getStatus(), String.join("; ", rinchiToReaction.getMessages()));
     }
Author:
Uli Fechner

  • Method Details

    • getReaction

      public IReaction getReaction()
      Returns generated reaction.
      Returns:
      the reaction object generated from the RInChI