Class CfpParameters

    • Field Detail

      • DEFAULT_CFP_MAX_PATTERN_LENGTH

        public static final int DEFAULT_CFP_MAX_PATTERN_LENGTH
        The maximum length of consecutive bonds in the linear paths that are considered during the fragmentation of the molecule.

        The length of cyclic patterns is limited to a fixed ring size.

        See Also:
        Constant Field Values
      • DEFAULT_BITS_TO_SET_FOR_PATTERNS

        public static final int DEFAULT_BITS_TO_SET_FOR_PATTERNS
        The number of bits used to code each pattern in the hashed binary vector representation.
        See Also:
        Constant Field Values
      • DEFAULT_CFP_LENGTH

        public static final int DEFAULT_CFP_LENGTH
        Default length (bit count) for CFP - folded binary fingerprint representation.
        See Also:
        Constant Field Values
      • DEFAULT_CONSIDER_RINGS

        public static final boolean DEFAULT_CONSIDER_RINGS
        Default ring settings.
        See Also:
        Constant Field Values
    • Constructor Detail

      • CfpParameters

        public CfpParameters()
        Constructor using the default settings.
    • Method Detail

      • getDescriptorGenerator

        public CfpGenerator getDescriptorGenerator()
        Description copied from interface: DescriptorParameters
        Return the represented descriptor generator.

        Please note that certain descriptors might provide multiple DescriptorGenerator implementations for different descriptor representations. (Consider structure based fingerprints feature list/feature counts/folded finite binary vector representations.) Such different descriptor generators might be exposed through their parameters object as multiple factory methods.

        Specified by:
        getDescriptorGenerator in interface DescriptorParameters
        Returns:
        Associated generator
      • createNewBuilder

        public static CfpParameters.Builder createNewBuilder()
        Construct a builder for this parameter class, initialized to default.
        Returns:
        Builder initialized to default settings
      • getBondCount

        public int getBondCount()
        Max pattern length considered (bond count).
        Returns:
        Max pattern length considered (bond count).
      • getBitsPerPattern

        public int getBitsPerPattern()
        Bits set for each pattern.
        Returns:
        Bits set for each pattern.
      • getLength

        public int getLength()
        Returns represented fingerprint length (bit count) setting.
        Returns:
        Fingerprint length
      • getRings

        public boolean getRings()
        Return rings settings.
        Returns:
        Rings settings