All Packages from joelib.desc.data.* to joelib.desc.types.*

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• joelib.desc: Javadoc index of package joelib.desc.

Package Samples:

• joelib.desc.types: Provides classes for defining molecular properties (descriptors).
• joelib.desc.data
• joelib.desc.result

Classes:

• ResultFactory: Factory class to get descriptor results and faciliate the parsing of descriptor entries. The definition file can be defined in the joelib.data.ResultFactory.resourceFile property in the wsi.ra.tool.PropertyHolder . The wsi.ra.tool.ResourceLoader loads the joelib.properties file for default. Let's have a look at a knownResults.txt example file: $JOELIB_RESULT$ joelib.desc.result.IntResult # # PETRA descriptors # E_CHARGE E_DELTAHF E_HASH E_POLARIZABILITY # # Molconn Z 350 # id nvx nrings ncirc nelem $REGEXP$ nas\p{Upper}\p{Lower}* $REGEXP$ nd\d $REGEXP$ ne\d+ This means all descriptors of the type ...
• Description: Description for a descriptor. Link to the TEXT 55 , HTML 55 and XML 55 description for this descriptor.
• Descriptor: Interface for defining descriptors, which can be calculated by using JOELib. For 'knowing' descriptor values which can not be calculated, have a look at the ResultFactory object.
• IntResult: Integer result. E.g. when normalizing the data, the integers will be stored as double values AND can be also loaded as double values !!! If you use setDoubleNV the values will be later stored as double values, when converting to String values !
• BinaryValue: Interface to have a fast method to getting binary (bit string) descriptor values. This is a better method than checking class names and forces the developer to implement fast accesing methods without class casting methods.
• NativeValue: Interface to have a fast method to getting native descriptor values. This is a better method than checking class names and forces the developer to implement fast accesing methods without class casting methods.
• DistanceMetricValue: Interface to have a fast method to getting similarity metric values. The target object must be checked. All used metrics must implement the joelib.math.similarity.DistanceMetric class.
• APropDoubleResult: Double value descriptor which was calculated by using an atom property ( joelib.molecule.types.AtomProperties ).
• DistanceMatrix: Calculates the Distance Matrix (shortest paths from each atom to each atom) of a molecule
• MoleculesDescriptorMatrix: Purpose: Holds all native value descriptors as double matrix for all known molecules.
• SimpleDynamicAtomProperty: Descriptor class for calculating an atom property (dynamic value type definition).
• LogP: Calculates the Octanol/Water partition coefficient (logP) or hydrophobicity.
• SimpleDoubleAtomProperty: Descriptor class for calculating an atom property which are double values.
• NumberFormatDescResult: Interface definition for descriptor results which use number formats.
• MolDescCounter: Counts the number of descriptors and molecules in a molecule file.
• AtomsCounter: Abstract descriptor class for counting the number of atoms.
• SMARTSCounter: Representation for a simple SMARTS counter descriptor.
• KierShape3: Calculates the Kier Shape for paths with length three.
• SimpleBooleanDesc: Representation for a simple integer value descriptor.
• SimpleIntDesc: Representation for a simple integer value descriptor.
• DescriptorFactory: Factory class to get descriptor calculation classes.
• DescriptorHelper: Some methods to faciliate the work with descriptors.
• SimpleDoubleDesc: Representation for a simple double value descriptor.
• KierShape1: Calculates the Kier Shape for paths with length one.
• KierShape2: Calculates the Kier Shape for paths with length two.

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