Class CfpParameters.Builder

    • Constructor Detail

      • Builder

        public Builder()
        Constructor with default settings.
      • Builder

        public Builder​(CfpParameters parameters)
        Constructor based on a parameter object.
        Parameters:
        parameters - Parameter object
    • Method Detail

      • bondCount

        public CfpParameters.Builder bondCount​(int bondCount)
        Set bond count to consider.

        The maximum length of consecutive bonds in the linear paths that are considered during the fragmentation of the molecule.

        Parameters:
        bondCount - Bond count parameter to set. Use zero to consider no bonds, just atoms
        Returns:
        Reference to this builder
        Throws:
        IllegalArgumentException - when the set diameter is a negative number
      • length

        public CfpParameters.Builder length​(int length)
        Set fingerprint length, the bit count of the folded binary fingerprint representation.
        Parameters:
        length - new length
        Returns:
        Reference to this builder
        Throws:
        IllegalArgumentException - when the set length is not a positive number, or not multiply of 32
      • bitsPerPattern

        public CfpParameters.Builder bitsPerPattern​(int bitsPerPattern)
        Set bits per pattern.

        The number of bits used to code each pattern in the hashed binary vector representation.

        Parameters:
        bitsPerPattern - Bits per pattern parameter
        Returns:
        Reference to this builder
        Throws:
        IllegalArgumentException - when parameter's value is less than one
      • rings

        public CfpParameters.Builder rings​(boolean rings)
        Set rings parameter.

        When true fingerprint bits are calculated for individual rings up to a certain size limit.

        Parameters:
        rings - Rings parameter
        Returns:
        Reference to this builder