The Chemistry Development Kit (CDK) is a library of Java classes for chemo-, bioinformatics, computational chemistry, and chemometrics. It provides important algorithms like substructure search, SMILES, Gasteiger charges, QSAR descriptor calculation, 3D structure generation, 2D layout and rendering, many IO formats, atom typing, and more.
|Tags||Database education Internet multimedia Graphics 3D Rendering Viewers Video Scientific/Engineering Bioinformatics Chemistry Visualization Software Development Libraries Utilities|
|Operating Systems||OS Independent Mac OS X Windows Windows Unix POSIX Linux Solaris|
Release Notes: This release fixes a few atom type perception issues.
Release Notes: This release consists of mostly some bugfixes, but also solves a few Java 1.4.2 compile problems and adds more functionality to the SMARTS parser.
Release Notes: This milestone release fixes a few bugs, contains code clean up for the CML reader, and has a more functional SMARTS query tool.
Release Notes: This release is the first release candidate for CDK 1.0 and improves performance, has a more consistent API, and fixes many bugs, partly found with the increased JUnit testing.
Release Notes: This release adds numerous new features, including use of interfaces instead of implementations, updated CMLDOM, curly arrows rendering, much improved PDB reading, Tanimoto distance measure, atomic and bond descriptors, a new interface to R, Gasteiger pi charges, an interface to BioJava, Murcko fragments, a protein pocket finder, support of OWL dictionaries, and much more.