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


Package Samples:

• joelib.data

Classes:

• JOEDataType: Data type. There exists a lot of default data types which where defined in JOEDataType . These data types are used for caching ring searches and storing special data types like comments or virtual bonds. Furthermore there exist the most important data type JOEPairData for storing descriptor values. There exists an important difference between JOE_PAIR_DATA 55 and all other data types. Because there are many descriptor values possible for one molecule, they are hashed to enable a fast access to these values. This causes that every descriptor value must have a unique attribute name. It's not possible ...
• JOEAtomTyper: Atom typer based on structural expert rules. The definition file can be defined in the joelib.data.JOEAtomTyper.resourceFile property in the wsi.ra.tool.PropertyHolder . The wsi.ra.tool.ResourceLoader loads the joelib.properties file for default. For assigning atom types using a geometry-based algorithm have a look at and the dot connecting method JOEMol.connectTheDots() > JOEMol.connectTheDots() 55 . Default: joelib.data.JOEAtomTyper.resourceFile= joelib/data/plain/atomtype.txt
• JOETypeTable: Type table to map internal atom types to atom types of other file formats. The definition file can be defined in the joelib.data.JOETypeTable.resourceFile property in the wsi.ra.tool.PropertyHolder . The wsi.ra.tool.ResourceLoader loads the joelib.properties file for default. Default: joelib.data.JOETypeTable.resourceFile= joelib/data/plain/types.txt
• JOEPhModel: Model for the protonation/deprotonation of molecules. The definition file can be defined in the joelib.data.JOEPhModel.resourceFile property in the wsi.ra.tool.PropertyHolder . The wsi.ra.tool.ResourceLoader loads the joelib.properties file for default. Default: joelib.data.JOEPhModel.resourceFile= joelib/data/plain/phmodel.txt
• JOEIsotopeTable: Isotope element table. The definition file can be defined in the joelib.data.JOEIsotopeTable.resourceFile property in the wsi.ra.tool.PropertyHolder . The wsi.ra.tool.ResourceLoader loads the joelib.properties file for default. Default: joelib.data.JOEIsotopeTable.resourceFile= joelib/data/plain/isotope.txt
• JOEAromaticTyper: Aromatic typer. The definition file can be defined in the joelib.data.JOEAromaticTyper.resourceFile property in the wsi.ra.tool.PropertyHolder . The wsi.ra.tool.ResourceLoader loads the joelib.properties file for default. Default: joelib.data.JOEAromaticTyper.resourceFile= joelib/data/plain/aromatic.txt
• JOEElementTable: Element table. The definition file can be defined in the joelib.data.JOEElementTable.resourceFile property in the wsi.ra.tool.PropertyHolder . The wsi.ra.tool.ResourceLoader loads the joelib.properties file for default. Default: joelib.data.JOEElementTable.resourceFile= joelib/data/plain/element.txt
• JOEGroupContribution: Holds group contribution lists for different models (e.g. logP, MR, PSA).
• JOEPairData: Use to store attribute/value relationships.
• JOEGenericData: Base class for generic data elements.
• JOEGlobalDataBase: Base class for handling JOELib data.
• JOEChemTransformation: Transformation of chemical groups.
• JOEExternalBondData: External bond data.
• JOERgroupData: Stores Rgroup data.
• JOEExternalBond: External bond.
• JOECommentData: Comment data.
• JOEVirtualBond: Virtual bond.
• JOEResidueData: Type table.

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