Package com.chemaxon.descriptors.fingerprints.cfp

Interface CfpGenerator

All Superinterfaces:

BinaryVectorMetricFactory<CfpComparator>, DescriptorGenerator<BinaryVectorDescriptor>, DescriptorSerializer<BinaryVectorDescriptor>, Guarded, MetricFactory<CfpComparator>, Serializable

@Beta
@PublicApi
public interface CfpGenerator
extends DescriptorGenerator<BinaryVectorDescriptor>, BinaryVectorMetricFactory<CfpComparator>

Calculates CFP (fixed length folded binary vector representation) descriptors.

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

Nested Class Summary

Nested classes/interfaces inherited from interface com.chemaxon.descriptors.common.Guarded

Guarded.EnsureThat, Guarded.New

Method Summary

Modifier and Type	Method	Description
Cfp	generateDescriptor(Molecule m)	Calculates the associated descriptor for the given Molecule.
CfpParameters	getParameters()	Gets the parameter object.

Methods inherited from interface com.chemaxon.descriptors.metrics.BinaryVectorMetricFactory

forBinaryMetrics, forTversky, forTverskyCoefficients

Methods inherited from interface com.chemaxon.descriptors.common.DescriptorGenerator

comparisonContextFactory, defaultComparison, getBareDescriptor

Methods inherited from interface com.chemaxon.descriptors.common.DescriptorSerializer

fromByteArray, fromString, serializerIsEqualWith, toByteArray, toString

Methods inherited from interface com.chemaxon.descriptors.common.Guarded

getGuardObject

Methods inherited from interface com.chemaxon.descriptors.metrics.MetricFactory

defaultComparison

Method Details

generateDescriptor

Cfp generateDescriptor(Molecule m)

Description copied from interface: DescriptorGenerator

Calculates the associated descriptor for the given Molecule.

Note that different descriptors/application scenarios might need different structure standardization. Currently structure standardization is generally not in the scope of the responsibilities of DescriptorGenerator to the possible maximal extent.

Since the returned descriptor might contain additional data (reference to input Molecule, etc) if it is stored for later comparison it is recommended to use the bare-only representation returned by DescriptorGenerator.getBareDescriptor(com.chemaxon.descriptors.common.Descriptor).

Specified by:

generateDescriptor in interface DescriptorGenerator<BinaryVectorDescriptor>

Parameters:

m - Input molecule

Returns:

The calculated descriptor. If the implementation discriminates between rich and bare types then the rich type is returned, otherwise the bare type. Note that the bare type is always available using DescriptorGenerator.getBareDescriptor(com.chemaxon.descriptors.common.Descriptor) on either the rich or the bare representation.

getParameters

CfpParameters getParameters()

Description copied from interface: DescriptorGenerator

Gets the parameter object.

Specified by:

getParameters in interface DescriptorGenerator<BinaryVectorDescriptor>

Returns:

paramater obj