Class EcfpParameters

java.lang.Object
com.chemaxon.descriptors.fingerprints.ecfp.EcfpParameters
All Implemented Interfaces:
DescriptorParameters, Serializable

@Beta @PublicApi public class EcfpParameters extends Object implements DescriptorParameters
ECFP parameters class.

Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.

See Also:
  • Field Details

    • DEFAULT_ECFP_DIAMETER

      public static final int DEFAULT_ECFP_DIAMETER
      Default diameter to use.
      See Also:
    • DEFAULT_ECFP_LENGTH

      public static final int DEFAULT_ECFP_LENGTH
      Default length (bit count) for ECFP - folded binary fingerprint representation.
      See Also:
    • DEFAULT_ECFP_ATOMTYPIZER

      public static final EcfpAtomTypizers DEFAULT_ECFP_ATOMTYPIZER
      Default ECFP atom typizer to use.
  • Constructor Details

    • EcfpParameters

      public EcfpParameters()
      Constructor using the default settings.
  • Method Details

    • getDescriptorGenerator

      public EcfpGenerator 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 EcfpParameters.Builder createNewBuilder()
      Construct a builder for this parameter class, initialized to default.
      Returns:
      Builder initialized to default settings
    • toString

      public String toString()
      Overrides:
      toString in class Object
    • getDiameter

      public int getDiameter()
      The maximum diameter of the circular neighborhoods.
      Returns:
      Diameter considered
    • getLength

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

      public EcfpAtomTypizers getAtomTypizer()
      Atom typizer to use.
      Returns:
      Atom typizer to use
    • getIdentifierConfigurationXml

      public Optional<String> getIdentifierConfigurationXml()
      Identifier configuration for {@link