Interface ICanonicalReactionLabeller

  • All Known Implementing Classes:
    SignatureReactionCanoniser, SmilesReactionCanoniser

    @Deprecated
    public interface ICanonicalReactionLabeller
    Deprecated.
    This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.
    Source code:
    main
    Belongs to CDK module:
    smsd
    • Method Detail

      • getCanonicalReaction

        IReaction getCanonicalReaction​(IReaction reaction)
        Deprecated.
        Convert a reaction into a canonical form by canonizing each of the structures in the reaction in turn.
        Parameters:
        reaction - the IReaction to be processed
        Returns:
        the canonical IReaction