Package chemaxon.reaction.mapper

Interface ReactionMapper

All Known Implementing Classes:
AutoMapper
@PublicApi public interface ReactionMapper
Interface of reaction mappers that identify the corresponding parts of reactants and products and mark them with the same identifier.

  • Nested Class Summary

    Nested Classes
    Modifier and Type
    Interface
    Description
    static enum 
    ReactionMapper.MappingStyle
    Available mapping styles for ReactionMapper.

  • Method Summary

    Modifier and Type
    Method
    Description
    boolean
    map(RxnMolecule reaction)
    Marks the matching parts of the given reaction with the same identifier (atom map number) in reactants and products.
    void
    setKeepMapping(boolean keepMapping)
    Sets if the initial mapping of the atoms should be kept or not.
    void
    setMappingStyle(ReactionMapper.MappingStyle style)
    Sets the mapping style.
    void
    setMarkBonds(boolean markResult)
    Sets if the changing bonds should be marked or not.
    void
    setTimeLimit(long timeLimitMilliseconds)
    Sets time limit for the calculation.

  • Method Details

    • map

      boolean map(RxnMolecule reaction)
      Marks the matching parts of the given reaction with the same identifier (atom map number) in reactants and products.
      Parameters:
      reaction - the molecule
      Returns:
      true if mapping was successful

    • setMappingStyle

      void setMappingStyle(ReactionMapper.MappingStyle style)
      Sets the mapping style.
      Parameters:
      style - the mapping style to use

    • setMarkBonds

      void setMarkBonds(boolean markResult)
      Sets if the changing bonds should be marked or not.
      Parameters:
      markResult - specifies if the reaction center should be marked or not

    • setKeepMapping

      void setKeepMapping(boolean keepMapping)
      Sets if the initial mapping of the atoms should be kept or not.
      Parameters:
      keepMapping - specifies if the initial mapping of the atoms should be kept or not

    • setTimeLimit

      void setTimeLimit(long timeLimitMilliseconds)
      Sets time limit for the calculation. When the time limit is reached, the atoms are mapped according to the mapping found so far.
      Parameters:
      timeLimitMilliseconds - time limit in milliseconds, -1 means disabled.