jklustor-all-api-0.0.7-20140619012755 (ChemAxon)


com.chemaxon.descriptors.fingerprints.ecfp
Interface EcfpGenerator

All Superinterfaces:
DescriptorGenerator<BinaryVectorDescriptor>, Serializable

@Beta
public interface EcfpGenerator
extends DescriptorGenerator<BinaryVectorDescriptor>

Calculates ECFP (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.

Author:
Laszlo Antal, Gabor Imre

Method Summary
 Ecfp generateDescriptor(chemaxon.struc.Molecule m)
          Calculates the associated descriptor for the given Molecule.
 EcfpComparator getBinaryMetricsComparator(BinaryMetrics metrics)
          Creates a new Comparator instance according to the given metric.
 EcfpComparator getDefaultComparator()
          Gets the default comparator object.
 EcfpComparator getTverskyComparator(TverskyParameters tverskyParamaters)
          Creates a new Comparator instance according to the given Tversky metric parameters.
 
Methods inherited from interface com.chemaxon.descriptors.common.DescriptorGenerator
fromByteArray, fromString, getBareDescriptor, getGuardObject, getParameters, toByteArray, toString
 

Method Detail

getDefaultComparator

EcfpComparator getDefaultComparator()
Description copied from interface: DescriptorGenerator
Gets the default comparator object.

Specified by:
getDefaultComparator in interface DescriptorGenerator<BinaryVectorDescriptor>
Returns:
default comparator

getBinaryMetricsComparator

EcfpComparator getBinaryMetricsComparator(BinaryMetrics metrics)
Creates a new Comparator instance according to the given metric.

Parameters:
metrics - binary metric
Returns:
a comparator object

getTverskyComparator

EcfpComparator getTverskyComparator(TverskyParameters tverskyParamaters)
Creates a new Comparator instance according to the given Tversky metric parameters.

Parameters:
tverskyParamaters - parameters for the comparator
Returns:
a comparator object

generateDescriptor

Ecfp generateDescriptor(chemaxon.struc.Molecule m)
Description copied from interface: DescriptorGenerator
Calculates the associated descriptor for the given Molecule.

Note that different descriptors/application scenatios 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 (refrence to input Molecule, etc) if it is stored for later compariosn 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.

jklustor-all-api-0.0.7-20140619012755 (ChemAxon)