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 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 adds a MOPAC, an INChI and JME reader, and improved 2D rendering settings, including anti-aliasing. It also addresses problems in the SMILES parser, fixes a few rendering problems, a Mol2Reader bug, and the SMILES generator now takes into account sp2 states of atoms when generating SMILES.
Release Notes: This releases improves the plugin manager, IO settings for CML, the performance of the Renderer2D, and the PeriodicTablePanel. It adds a GammessReader, parsing and generation of reaction SMILES, and mouse bindings for creating an atom-atom mapping. Furthermore, it fixes many bugs, including bugs in the MDLWriter/Reader, StructureDiagramGenerator, IteratingMDLReader, CMLRSS handler, ValencyChecker, Controller2d, and the CMLReader.
Release Notes: This release adds HINReader and Writer, a Swing periodic table of elements, and accepts URIs for DADML queries. It fixes more than ten bugs and features a new plugin API.
Release Notes: This release adds an iterating SDF reader, several improvements to the 2D editor, detection of file formats of gzipped files, and a alternative valency checker. Many bugs were also fixed.
Release Notes: This release improves 2D rendering with coloring by atom type, use of templetes in new layouts, display of reactions, and left and right alignment of implicit hydrogens. It contains a new validation engine and an experimental IUPAC name generator. Mol2 and Gaussian98/03 readers have been added to file IO. Many bugfixes were made.