Class RInChIOptions


  • public final class RInChIOptions
    extends Object
    Options for RInChI processing.

    A builder is used to put together the desired options:
     // default options use a 5000 msec timeout per reaction component
     RInChIOptions optionsDefault = RInChIOptions.builder().build();
    
     // the timeout can also be specified
     RInChIOptions optionsWithTimeout = RInChIOptions.builder().timeoutMillisecondsPerComponent(5000).build();
     
    Author:
    Uli Fechner
    Source code:
    main
    Belongs to CDK module:
    rinchi
    • Field Detail

      • DEFAULT_OPTIONS

        public static final RInChIOptions DEFAULT_OPTIONS
        Default configuration for RInChI processing options with a timeout of 5000 milliseconds per reaction component.
    • Method Detail

      • isForceEquilibrium

        public boolean isForceEquilibrium()
        Determines whether the force equilibrium option is enabled.
        Returns:
        true if force equilibrium is enabled, false otherwise.
      • hasTimeout

        public boolean hasTimeout()
        Checks if a timeout is set for the components.
        Returns:
        true if a timeout is set, false if there is no timeout.
      • getTimeoutMillisecondsPerComponent

        public long getTimeoutMillisecondsPerComponent()
        Retrieves the timeout value in milliseconds that is set for processing each reaction component. A value of NO_TIMEOUT indicates no timeout is.
        Returns:
        timeout in milliseconds for each reaction component
      • builder

        public static RInChIOptions.RInChIOptionBuilder builder()
        Returns a RInChIOptionBuilder.
        Returns:
        new RInChIOptionBuilder instance for building RInChIOptions with custom settings