JOELib API Documentation

A Java based computational chemistry package - For additional informations a Tutorial is available.

See:
Description

Packages

cformat	Provides classes allowing printf and scanf functionality for Java.
joelib	Provides classes for processing, converting molecular chemical data and calculate chemical properties (descriptors).
joelib.algo	Provides classes for calculating Depth First Search (DFS) [clr98dfs] Breadth First Search (BFS) [clr98bfs] on molecular graphs.
joelib.algo.contribution	Provides classes for value prediction based on group contribution models.
joelib.algo.morgan	Provides classes for Morgan number generation and unique molecule numbering.
joelib.data	These classes are the chemical heart of JOELib.
joelib.desc	Provides classes for defining molecular properties (descriptors).
joelib.desc.data	Provides classes for building descriptor matrices.
joelib.desc.result	Provides representating classes for molecular properties (descriptors).
joelib.desc.types	Provides representating classes for the calculation of molecular properties (descriptors).
joelib.ext	Provides classes for defining external molecular processing modules.
joelib.gui.molviewer.java3d	Provides classes for a simple Java3D visualization of molecules.
joelib.gui.molviewer.java3d.graphics3D	Provides core Java3D elements for the molecule visualization.
joelib.gui.molviewer.java3d.math.geometry	Provides geometrical element classes for the Java3D visualization.
joelib.gui.molviewer.java3d.math.util	Provides mathematical utilities for the Java3D visualization.
joelib.gui.molviewer.java3d.molecule	Provides atoms, bonds and the molecule for the Java3D visualization.
joelib.gui.molviewer.java3d.util	Provides event and adapter classes/patterns for the Java3D visualization.
joelib.io	Provides classes for defining molecular import and export methods.
joelib.io.types	Provides representating classes for the molecular import and export methods.
joelib.io.types.cml	Provides helper classes for processing the Chemical Markup Language (CML) [rr99b, mr01, gmrw01].
joelib.jcamp	Provides helper classes for processing spectroscopic data defined by the Joint Commitee on Atomic and Molecular Physical Data (JCAMP) [dl93, dw88, ghhjs91, lhdl94, dhl90].
joelib.math	Provides mathematical oriented helper classes for molecular data processing.
joelib.molecule	Provides classes for molecular data structures.
joelib.molecule.charge	Provides classes for the calculation of the partitial charge.
joelib.molecule.types	Provides classes for atom and bond properties.
joelib.process	Provides classes for defining molecular processing modules.
joelib.process.filter	Provides representating classes for the specialized filter options for molecular processing methods.
joelib.process.types	Provides representating classes for the molecular processing methods.
joelib.ring	Provides classes for finding the Smallest Set of Smallest Rings (SSSR) [fig96].
joelib.smarts	Provides classes for searching substructures in chemical structures based on the Smiles ARbitrary Target Specification (SMARTS) standard [smarts].
joelib.smarts.atomexpr	Provides classes for SMARTS atom types.
joelib.smarts.bondexpr	Provides classes for SMARTS bond types.
joelib.smarts.types	Provides classes for SMARTS special types.
joelib.smiles	Provides classes for building molecules using the Simplified Molecular Input Line Entry System (SMILES) [smilesFormat, wei88, www89].
joelib.sort	Provides classes for sorting data.
joelib.test	Provides testing classes for processing molecular data.
joelib.util	Provides all kind of additional technical/molecular helper classes.
joelib.util.iterator	Provides iterator classes specialized for molecular operations.
joelib.util.types	Provides special data types.
wsi.ra.io	Provides simple helper classes for input/output routines.
wsi.ra.tool	Provides some miscellaneous helper methods.

A Java based computational chemistry package - For additional informations a Tutorial is available.