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.
Release Notes: This release adds atom type matching, improved protein support, copy/paste for the Renderer2D, an iterating CML reader, radical support, and much more. It also fixes many bugs, including some in the isomorphism checker, PDB reading, and CML2 writing.
Release Notes: This release mostly addresses a number of build problems. If 20050116 was working for you, there is no direct need to use this version.
Release Notes: This release adds a 3D structure generator, more QSAR descriptors, a command-line utility to calculate QSAR descriptors, an IteratingSMILESParser, and a radial distribution function. Problems were fixed in the format detection, CML2 output, the atom type list, and SMILES generation.
Release Notes: This release adds the first QSAR descriptor calculator classes and a Gasteiger charges calculator. The IO classes were reorganized for format detection. A few minor bugs were also fixed.
Release Notes: This release fixes problems with using QueryAtomContainer with the UniversalIsomorphismTester and with writing of customized Gaussian input. It also compiles with Java 5.0 now, and the core classes have been fixed to fully implement the listener architecture.