Package com.chemaxon.descriptors.fingerprints.cfp

Class CfpParameters.Builder

java.lang.Object
com.chemaxon.descriptors.fingerprints.cfp.CfpParameters.Builder
All Implemented Interfaces:
ParameterBuilder<CfpParameters>
Enclosing class:
CfpParameters
public static class CfpParameters.Builder extends Object implements ParameterBuilder<CfpParameters>
Builder class for the immutable parameter object.

  • Constructor Details

    • Builder

      public Builder()
      Constructor with default settings.

    • Builder

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

  • Method Details

    • 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

    • build

      public CfpParameters build()
      Description copied from interface: ParameterBuilder
      Constructs an immutable instance of T.
      Specified by:
      build in interface ParameterBuilder<CfpParameters>
      Returns:
      An immutable instance of T